REMARKs 0-5

REMARK 0, 1, 2, 3, 4 and 5 detailed below, are specific for re-refinement, references, resolution, final refinement, PDB File Format version and obsolete statement, respectively.


REMARK 0 (updated), Re-refinement notice

REMARK 0 identifies entries in which a re-refinement has been performed using the data from an existing entry. This remark also describes the PDB code and the journal records for the original data set.

Template

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REMARK   0 
REMARK   0 THIS ENTRY yyyy REFLECTS AN ALTERNATIVE MODELING OF THE 
REMARK   0 ORIGINAL STRUCTURAL DATA (RxxxxSF or xxxx.MR) DETERMINED BY
REMARK   0 AUTHORS OF THE PDB ENTRY xxxx:
REMARK   0
REMARK   0 ORIGINAL DATA REFERENCE 1    
REMARK   0  PDB ID: XXXX                                                      
REMARK   0  AUTH   AUTHOR INITIALS, AUTHOR LAST NAME 
REMARK   0  TITL   
REMARK   0  REF    JRNL_NAME                     VOLUMNE  PG  YEAR               
REMARK   0  REFN                   ISSN #                                
REMARK   0  PMID   XXXXXXX                                                      
REMARK   0  DOI    YYYYYYY               

Note: In entries where REMARK 0 is included as described above, REMARK 900 will also reflect the reuse of existing experimental data.

REMARK 200 REMARK: AUTHOR USED THE SF(MR) DATA FROM ENTRY xxxx.

NOTE: the rest of REMARKs 200 and 280 are blank, since the re-refinement author did not collect original data.


REMARK 1

REMARK 1 lists important publications related to the structure presented in the entry. These citations are chosen by the depositor. They are listed in reverse-chronological order. Citations are not repeated from the JRNL records. After the first blank record and the REFERENCE sub-record, the sub-record types for REMARK 1 are the same as in the JRNL sub-record types. For details, see the JRNL section.

Record Format and Details

As with all other remarks, the first line is empty and is used as a spacer.

The following tables are used to describe the sub-record types of REMARK 1.

1. REFERENCE

Each reference is preceded by a line indicating the reference number in the entry.

COLUMNS        DATA TYPE     FIELD          DEFINITION
--------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
12 - 20        LString(9)    "REFERENCE"
22 - 70        Integer       refNum         Reference number. Starts with 1
                                            and increments by  1.

2. AUTH

AUTH contains the list of authors of the reference.

COLUMNS        DATA TYPE     FIELD           DEFINITION
-------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(4)    "AUTH"          Appears on all continuation records.
17 - 18        Continuation  continuation    Allows a long list of authors.
20 - 79        List          authorList      List of the authors.

See JRNL AUTH for details.

3. TITL

TITL specifies the title of the reference.

COLUMNS        DATA TYPE     FIELD           DEFINITION
-------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(4)    "TITL"          Appears on all continuation records.
17 - 18        Continuation  continuation    Permits long titles.
20 - 79        LString       title           Title  of the article.

See JRNL TITL for details.

4. EDIT

EDIT appears if editors are associated with a non-journal reference.

COLUMNS        DATA  TYPE     FIELD          DEFINITION
-------------------------------------------------------------------------------
 1 -  6        Record name    "REMARK"
10             LString(1)     "1"
13 - 16        LString(4)     "TITL"         Appears  on all continuation records.
17 - 18        Continuation   continuation   Permits  long list of editors.
20 - 79        LString        editorList     List of the editors.

See JRNL EDIT for details.

5. REF

REF is a group of fields which contains the name of the publication.

5a. If it has not been published yet, the REF sub-record type has the form:

COLUMNS        DATA TYPE     FIELD           DEFINITION
-------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(3)    "REF"
20 - 34        LString(15)   "TO BE  PUBLISHED"

At the present time, there is no formal mechanism in place for monitoring the subsequent publication of referenced papers. wwPDB relies upon the depositor to provide reference update information since preliminary information can change by the time of actual publication.

5b. If the reference has been published, then the REF sub-record type group contains information about the name of the publication, supplement, report, volume, page, and year, in the appropriate fields.

COLUMNS        DATA TYPE     FIELD          DEFINITION
---------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(3)    "REF"
17 - 18        Continuation  continuation   Permits long publication names. 
20 - 47        LString       pubName        Name of the publication including section
                                            or series designation. This is the  only
                                            field of this  record which may be
                                            continued on successive records.
50 - 51        LString(2)     "V."          Appears in the first record only, and only
                                            if column 55 is  filled in.
52 - 55        String         volume        Right-justified blank-filled volume
                                            information;  appears in the first
                                            sub-record only.
57 - 61        String        page           First page of the article; appears in the
                                            first sub-record only.
63 - 66        Integer       year           First record year of publication.

See JRNL REF for details.

6. PUBL

PUBL contains the name of the publisher and place of publication if the reference is to a book or other non-journal publication. If the reference has not yet been published or released, this sub-record is absent.

COLUMNS        DATA TYPE     FIELD          DEFINITION
---------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(4)    "PUBL"
17 - 18        Continuation  continuation   Permits long publisher and city 
                                            information.
20 - 70        LString       pub            Name of the publisher and city of 
                                            publication.

See JRNL PUBL for details.

7. REFN

REFN is a group of fields which contains encoded references to the citation.

7a. If the citation has not been published, this form of the REFN sub-record type group is used.

COLUMNS        DATA TYPE     FIELD          DEFINITION
-------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(4)    "REFN"

7b. If the citation has been published, this form of the REFN sub-record type group is used.

COLUMNS        DATA  TYPE    FIELD          DEFINITION
--------------------------------------------------------------------------------
 1 -  6        Record name   "REMARK"
10             LString(1)    "1"
13 - 16        LString(4)    "REFN"
36 - 39        LString(4)    "ISSN" or      International Standard Serial Number or
                             "ESSN"         Electronic Standard Serial Number.
41 - 65        LString       issn           ISSN number.

See JRNL REFN for details.

8. PMID

COLUMNS       DATA  TYPE     FIELD          DEFINITION
--------------------------------------------------------------------------------
 1 -  6       Record  name   "JRNL  "
13 - 16       LString(4)     "PMID"
20 – 79       Integer        continuation   unique PubMed identifier number assigned 
                                            to the publication  describing the
                                            experiment.  Allows for a long pubmed id 
                                            number.

9. DOI

COLUMNS       DATA  TYPE     FIELD          DEFINITION
--------------------------------------------------------------------------------
 1 -  6       Record  name   "JRNL  "
13 - 16       LString(4)     "DOI "
20 – 79       LString        continuation   Unique DOI assigned to the 
                                            Publication  describing the experiment.
                                            Allows  for a long DOI string.

Verification/Validation/Value Authority Control

wwPDB verifies that this record is correctly formatted.

Relationships to Other Record Types

Citations appearing in REMARK 1 may not appear in JRNL.

Examples

         1         2         3         4         5         6         7         8
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REMARK   1
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.N.BREG,J.H.J.VAN  OPHEUSDEN,M.J.M.BURGERING,                
REMARK   1  AUTH 2 R.BOELENS,R.KAPTEIN                                          
REMARK   1  TITL   STRUCTURE OF ARC REPRESSOR  IN SOLUTION: EVIDENCE             
REMARK   1  TITL 2 FOR A FAMILY OF B-SHEET DNA-BINDING PROTEIN                  
REMARK   1  REF    NATURE                        V. 346   586 1990              
REMARK   1  REFN                   ISSN 0028-0836   
REMARK   1  PMID   2377232
REMARK   1  DOI    10.1038/346586a0                              
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   J.N.BREG,R.BOELENS,A.V.E.GEORGE,R.KAPTEIN                    
REMARK   1  TITL   SEQUENCE-SPECIFIC 1H NMR  ASSIGNMENT AND SECONDARY            
REMARK   1  TITL 2 STRUCTURE OF THE ARC REPRESSOR OF BACTERIOPHAGE              
REMARK   1  TITL 3 P22 AS DETERMINED BY 2D 1H NMR SPECTROSCOPY                  
REMARK   1  REF    BIOCHEMISTRY                  V.  28  9826 1989              
REMARK   1  REFN                   ISSN 0006-2960   
REMARK   1  PMID   2611268

REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.MAREK,J.VEVODOVA,I.SMATANOVA,Y.NAGATA,                     
REMARK   1  AUTH 2 L.A.SVENSSON,J.NEWMAN,M.TAKAGI,J.DAMBORSKY                   
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE  HALOALKANE DEHALOGENASE             
REMARK   1  TITL 2 FROM SPHINGOMONAS PAUCIMOBILIS UT26                          
REMARK   1  REF    BIOCHEMISTRY                  V.  39 14082 2000              
REMARK   1  REFN                   ISSN 0006-2960   
REMARK   1  PMID   11087355
REMARK   1  DOI    10.1021/bi001539c                              
                                                                                                                                                                   

Known Problems

See JRNL for a listing of problems associated with references.


REMARK 2

REMARK 2 states the highest resolution, in Angstroms, that was used in building the model. As with all the remarks, the first REMARK 2 record is empty and is used as a spacer.

Record Format and Details

Example

         1         2         3         4         5         6         7         8
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REMARK   2                                                            
REMARK   2 RESOLUTION.    1.74 ANGSTROMS.
REMARK   2                                                            
REMARK   2 RESOLUTION.    NOT APPLICABLE.                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    7.50  ANGSTROMS.    


REMARK 4

Remark 4 indicates the version of the PDB File Format used to generate the file. 

Template

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REMARK   4
REMARK   4 XXXX COMPLIES WITH FORMAT V. N.MM, DD-MMM-YY

XXXX refers to the ID code of the entry.

N.MM refers to the version number.  The current version is 3.20. 
DD-MMM-YY refers to the release date of that version of the format. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Example

REMARK   4 
REMARK   4 1ABC COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 


REMARK 5, Obsolete Statement

This REMARK describes the reason for structure obsolete in case that the structure is incorrect and the author obsoletes the entry without new coordinates.


REMARKs 6 - 99

Overview

REMARKs following the format REMARK 4 consist of free text annotation, pre-defined templates, and token: value pair-styled templates.  Presented here are examples of REMARK sections.

Record Format and Details


REMARK 100

This REMARK indicates PDB process site: RCSB, PDBe, PDBj or BNL. This remark also contains process date and site id code with exception of BNL entries.

Template

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REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY XXXX on DD-MMM-YY.                              
REMARK 100 THE XXXX ID CODE IS vvvvvvvvvv.     

XXXX is the process site. VVVVVVVVVV is the site id code. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Examples

REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB on 10-MAR-06.                              
REMARK 100 THE RCSB ID CODE IS RCSB036809.     

REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE on 13-FEB-07.                              
REMARK 100 THE PDBE ID CODE IS EBI-28843.     

REMARK 100 
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ on 21-MAR-05.                              
REMARK 100 THE RCSB ID CODE IS RCSB026278.     

REMARK 100 
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.     


REMARKs 200-265

REMARKs in this range present the data collection details for the data which resulted in the refinement statistics of REMARK 3. They provide information on the structure determination experiment, which may have been done by diffraction, NMR or some other technique.

The "NULL" value will be used if the data for a token is not supplied by the depositor.


REMARK 200

REMARK 200 is mandatory if single crystal, fiber, or polycrystalline X-ray diffraction experiments were performed. The format of date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Template

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REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                :  X-RAY DIFFRACTION
REMARK 200  DATE OF  DATA COLLECTION       : 
REMARK 200  TEMPERATURE           (KELVIN) : 
REMARK 200  PH                             : 
REMARK 200  NUMBER  OF CRYSTALS USED       : 
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : 
REMARK 200  RADIATION SOURCE               : 
REMARK 200  BEAMLINE                       : 
REMARK 200  X-RAY  GENERATOR MODEL         : 
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : 
REMARK 200  WAVELENGTH OR RANGE        (A) : 
REMARK 200  MONOCHROMATOR                  : 
REMARK 200  OPTICS                         : 
REMARK 200
REMARK 200  DETECTOR  TYPE                 : 
REMARK 200  DETECTOR  MANUFACTURER         : 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : 
REMARK 200  DATA  SCALING SOFTWARE         : 
REMARK 200  
REMARK 200  NUMBER  OF UNIQUE REFLECTIONS  : 
REMARK 200  RESOLUTION RANGE HIGH      (A) : 
REMARK 200  RESOLUTION RANGE LOW       (A) : 
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 
REMARK 200  DATA  REDUNDANCY               : 
REMARK 200  R  MERGE                    (I): 
REMARK 200  R  SYM                      (I): 
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 
REMARK 200  COMPLETENESS FOR SHELL     (%) : 
REMARK 200  DATA  REDUNDANCY IN SHELL      : 
REMARK 200  R MERGE  FOR SHELL          (I): 
REMARK 200  R SYM  FOR SHELL            (I): 
REMARK 200  <I/SIGMA(I)> FOR SHELL   : 
REMARK 200
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: 
REMARK 200 SOFTWARE USED: 
REMARK 200 STARTING MODEL: 
REMARK 200
REMARK 200 REMARK:  

Examples

The following example illustrates the how REMARK 200 will be used in cases in which multiple data collections are described. In this example, data items corresponding to different data collection sessions are separated by semi-colons.  Multiple data values within a single session (e.g. wavelength) are separated by commas.

REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF  DATA COLLECTION       : 17-MAR-02;  17-MAR-02           
REMARK 200  TEMPERATURE           (KELVIN) : 100; 100                           
REMARK 200  PH                             : 8.00                               
REMARK 200  NUMBER  OF CRYSTALS USED       : 2                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y; Y                               
REMARK 200  RADIATION SOURCE               : APS ; APS                          
REMARK 200  BEAMLINE                       : 17ID; 17ID                         
REMARK 200  X-RAY  GENERATOR MODEL         : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M; M                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5545; 1.0720, 1.0723, 
REMARK 200                                   1.0543     
REMARK 200  MONOCHROMATOR                  : SI (111); SI (111)                 
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR  TYPE                 : CCD; CCD                           
REMARK 200  DETECTOR  MANUFACTURER         : ADSC QUANTUM 210;  ADSC
REMARK 200                                   QUANTUM  210                       
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA  SCALING SOFTWARE         : HKL                                
REMARK 200                                                                      
REMARK 200  NUMBER  OF UNIQUE REFLECTIONS  : 29132                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                             
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.3                               
REMARK 200  DATA  REDUNDANCY               : 19.800                             
REMARK 200  R  MERGE                    (I): NULL                               
REMARK 200  R  SYM                      (I): 0.07500                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.0000
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 83.4                               
REMARK 200  DATA  REDUNDANCY IN SHELL      : 3.00                               
REMARK 200  R MERGE  FOR SHELL          (I): NULL                               
REMARK 200  R SYM  FOR SHELL            (I): 0.65000
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; MAD                        
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SOLVE 2.02                                            
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL


REMARK 205, Fiber Diffraction, Fiber Sample Experiment Details

REMARK 205 is mandatory if data was obtained from a fiber diffraction - non-crystalline sample study

Template

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REMARK 205
REMARK 205 THESE COORDINATES WERE GENERATED FROM FIBER DIFFRACTION
REMARK 205 DATA.    PROTEIN DATA BANK CONVENTIONS REQUIRE THAT CRYST1
REMARK 205 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES OF THESE
REMARK 205 RECORDS ARE MEANINGLESS.

REMARKs 210 and 215/217

Remark 210 is mandatory if data was obtained from an NMR experiment.

Template

         1         2         3         4         5         6         7         8
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REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210  EXPERIMENT TYPE                : 
REMARK 210  TEMPERATURE           (KELVIN) :
REMARK 210  PH                             :
REMARK 210  IONIC STRENGTH                 :                                
REMARK 210  PRESSURE                       :                             
REMARK 210  SAMPLE CONTENTS                :
REMARK 210
REMARK 210  NMR EXPERIMENTS CONDUCTED      :
REMARK 210  SPECTROMETER FIELD STRENGTH    :
REMARK 210  SPECTROMETER MODEL             :
REMARK 210  SPECTROMETER MANUFACTURER      :
REMARK 210
REMARK 210      STRUCTURE DETERMINATION.
REMARK 210       SOFTWARE USED             :
REMARK 210       METHOD USED               :
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED   :
REMARK 210 CONFORMERS, NUMBER SUBMITTED    :
REMARK 210 CONFORMERS, SELECTION CRITERIA  :
REMARK 210
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 
REMARK 210                                                   
REMARK 210 REMARK:

Example

REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 4.0 MM PHYLLOSEPTIN-2,             
REMARK 210                                   TRIFLUOROETHANOL/WATER (60%/       
REMARK 210                                   40%)                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY, 2D 1H-1H           
REMARK 210                                   NOESY, 2D 1H-13C HSQC, 2D 1H-      
REMARK 210                                   15N HSQC                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600; 800                            
REMARK 210  SPECTROMETER MODEL             : DMX600; DRX800                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR, NMRPIPE, NMRVIEW          
REMARK 210                                   5.0.4, X-PLOR_NIH 2.17.0,          
REMARK 210                                   MOLMOL 2K.2, PROCHECK 3.5.4        
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1   
REMARK 210                                                                      
REMARK 210 REMARK: NULL        

REMARK 215 is necessary if data was obtained from a solution NMR experiment.

Template

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REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM  SOLUTION
REMARK 215 NMR DATA.         PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE  VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.

Remark 217 is used in place of REMARK 215 if a Solid State NMR experiment was performed.

Template

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REMARK 217
REMARK 217 SOLID STATE NMR STUDY
REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED  FROM SOLID
REMARK 217 STATE NMR DATA.   PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE  VALUES ON
REMARK 217 THESE RECORDS ARE MEANINGLESS.


REMARK 230

REMARK 230 is mandatory if data was obtained from a neutron diffraction study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Template

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REMARK 230
REMARK 230 EXPERIMENTAL DETAILS
REMARK 230  EXPERIMENT TYPE                :  NEUTRON DIFFRACTION
REMARK 230  DATE OF  DATA COLLECTION       :
REMARK 230  TEMPERATURE           (KELVIN) :
REMARK 230  PH                             :
REMARK 230  NUMBER  OF CRYSTALS USED       :
REMARK 230
REMARK 230  NEUTRON  SOURCE                :
REMARK 230  BEAMLINE                       :
REMARK 230  WAVELENGTH OR RANGE        (A) :
REMARK 230  MONOCHROMATOR                  :
REMARK 230  OPTICS                         :
REMARK 230
REMARK 230  DETECTOR  TYPE                 :
REMARK 230  DETECTOR  MANUFACTURER         :
REMARK 230  INTENSITY-INTEGRATION SOFTWARE :
REMARK 230  DATA  SCALING SOFTWARE         :
REMARK 230
REMARK 230  NUMBER  OF UNIQUE REFLECTIONS  :
REMARK 230  RESOLUTION RANGE HIGH      (A) :
REMARK 230  RESOLUTION RANGE LOW       (A) :
REMARK 230  REJECTION CRITERIA  (SIGMA(I)) :
REMARK 230
REMARK 230 OVERALL.
REMARK 230  COMPLETENESS FOR RANGE     (%) :
REMARK 230  DATA  REDUNDANCY               :
REMARK 230  R  MERGE                    (I): 
REMARK 230  R  SYM                      (I): 
REMARK 230  <I/SIGMA(I)> FOR THE DATA SET  :
REMARK 230
REMARK 230 IN THE HIGHEST RESOLUTION SHELL.
REMARK 230  HIGHEST  RESOLUTION SHELL, RANGE HIGH (A) :
REMARK 230  HIGHEST  RESOLUTION SHELL, RANGE LOW  (A) :
REMARK 230  COMPLETENESS FOR SHELL     (%) :
REMARK 230  DATA  REDUNDANCY IN SHELL      :
REMARK 230  R MERGE  FOR SHELL          (I): 
REMARK 230  R SYM  FOR SHELL            (I): 
REMARK 230  <I/SIGMA(I)> FOR SHELL         :
REMARK 230
REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE:
REMARK 230 SOFTWARE USED :
REMARK 230 STARTING MODEL:
REMARK 230
REMARK 230 REMARK: 

Example

REMARK 230                                                                      
REMARK 230 EXPERIMENTAL  DETAILS                                                 
REMARK 230  EXPERIMENT TYPE                : NEUTRON DIFFRACTION                
REMARK 230  DATE OF DATA COLLECTION        : 05-MAY-03                        
REMARK 230  TEMPERATURE           (KELVIN) : 293.0                              
REMARK 230  PH                             : 5.30                               
REMARK 230  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 230                                                                       
REMARK 230  NEUTRON SOURCE                 : NULL                               
REMARK 230  BEAMLINE                       : NULL                               
REMARK 230  WAVELENGTH OR RANGE        (A) : 2.88                               
REMARK 230  MONOCHROMATOR                  : ELLASTICALLY BENT  SILICON          
REMARK 230  OPTICS                         : MONOCHROMATOR                      
REMARK 230                                                                      
REMARK 230  DETECTOR TYPE                  : NEUTRON IMAGING PLATE              
REMARK 230  DETECTOR MANUFACTURER          : BIX-3                              
REMARK 230  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 230  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 230                                                                      
REMARK 230  NUMBER OF UNIQUE REFLECTIONS   : 7001                               
REMARK 230  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 230  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 230  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 230                                                                      
REMARK 230 OVERALL.                                                             
REMARK 230  COMPLETENESS FOR RANGE     (%) : 92.5                               
REMARK 230  DATA REDUNDANCY                : NULL                               
REMARK 230  R MERGE                    (I) : 0.14300                            
REMARK 230  R SYM                      (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 230                                                                      
REMARK 230 IN THE HIGHEST  RESOLUTION SHELL.                                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.49                     
REMARK 230  COMPLETENESS FOR SHELL     (%) : 82.1                               
REMARK 230  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 230  R MERGE FOR SHELL          (I) : 0.39500                            
REMARK 230  R SYM FOR SHELL            (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR SHELL         : 2.300                              
REMARK 230                                                                      
REMARK 230 METHOD USED TO  DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 230 SOFTWARE USED : CNS                                                   
REMARK 230 STARTING MODEL: PDB ENTRY 1UCR                                       
REMARK 230                                                                      
REMARK 230 REMARK: NULL    


REMARK 240

REMARK 240 is mandatory if data was obtained from an electron crystallography study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Template

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REMARK 240 
REMARK 240 EXPERIMENTAL DETAILS                                                                      
REMARK 240   RECONSTRUCTION METHOD          :
REMARK 240   SAMPLE TYPE                    :
REMARK 240   SPECIMEN TYPE                  :
REMARK 240 DATA ACQUISITION
REMARK 240   DATE OF DATA COLLECTION        : 
REMARK 240   TEMPERATURE           (KELVIN) : 
REMARK 240   PH                             : 
REMARK 240   NUMBER OF CRYSTALS USED        : 
REMARK 240   MICROSCOPE MODEL               :
REMARK 240   DETECTOR TYPE                  :
REMARK 240   ACCELERATION VOLTAGE (KV)      :
REMARK 240   NUMBER OF UNIQUE REFLECTIONS   :
REMARK 240   RESOLUTION RANGE HIGH      (A) :
REMARK 240   RESOLUTION RANGE LOW       (A) :
REMARK 240   DATA SCALING SOFTWARE          :
REMARK 240   COMPLETENESS FOR RANGE     (%) :
REMARK 240   DATA REDUNDANCY                :
REMARK 240   IN THE HIGHEST RESOLUTION SHELL                                     
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE HIGH (A) :
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE LOW  (A) :
REMARK 240   COMPLETENESS FOR SHELL     (%) :
REMARK 240   DATA REDUNDANCY IN SHELL       :
REMARK 240   R MERGE FOR SHELL          (I) :
REMARK 240   METHOD USED TO DETERMINE THE STRUCTURE: 
REMARK 240   SOFTWARE USED                  :
REMARK 240   STARTING MODEL                 :

Example

REMARK 240                                                                      
REMARK 240 EXPERIMENTAL DETAILS                                                                     
REMARK 240   RECONSTRUCTION METHOD          : CRYSTALLOGRAPHY
REMARK 240   SAMPLE TYPE                    : 2D CRYSTAL                
REMARK 240   SPECIMEN TYPE                  : VITREOUS ICE (CRYO EM)
REMARK 240 DATA ACQUISITION
REMARK 240   DATE OF DATA COLLECTION        : 01-DEC-03                         
REMARK 240   TEMPERATURE           (KELVIN) : 300.0                               
REMARK 240   PH                             : 6.00                                
REMARK 240   NUMBER OF CRYSTALS USED        : 286                                 
REMARK 240   MICROSCOPE MODEL               : JEM3000SFF                          
REMARK 240   DETECTOR TYPE                  : CCD                                 
REMARK 240   ACCELERATION VOLTAGE (KV)      : 300                                 
REMARK 240   NUMBER OF UNIQUE REFLECTIONS   : 22293                               
REMARK 240   RESOLUTION RANGE HIGH      (A) : 1.9                                 
REMARK 240   RESOLUTION RANGE LOW       (A) : 20.000                              
REMARK 240   DATA SCALING SOFTWARE          : SOFTWARE
REMARK 240   COMPLETENESS FOR RANGE     (%) : 80.0                                
REMARK 240   DATA REDUNDANCY                : 5.700                               
REMARK 240   IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                      
REMARK 240   HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.0                       
REMARK 240   COMPLETENESS FOR SHELL     (%) : 82.0                                
REMARK 240   DATA REDUNDANCY IN SHELL       : 5.70                                
REMARK 240   R MERGE FOR SHELL          (I) : 0.166                               
REMARK 240   METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR                    
REMARK 240                                   REPLACEMENT                        
REMARK 240   SOFTWARE USED                  : CNS                                                   
REMARK 240   STARTING MODEL                 : PDB ENTRY 1SOR                                       


REMARK 245

REMARK 245 is mandatory if data was obtained from a EM study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Template

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REMARK 245                                                                      
REMARK 245 EXPERIMENTAL DETAILS                                           
REMARK 245   RECONSTRUCTION METHOD          :
REMARK 245   SPECIMEN TYPE                  :
REMARK 245                                                                      
REMARK 245 ELECTRON MICROSCOPE SAMPLE                                           
REMARK 245   SAMPLE TYPE                    : 
REMARK 245   PARTICLE TYPE                  :
REMARK 245   NAME OF SAMPLE                 : 
REMARK 245   SAMPLE CONCENTRATION (MG ML-1) : 
REMARK 245   SAMPLE SUPPORT DETAILS         : 
REMARK 245   SAMPLE VITRIFICATION DETAILS   : 
REMARK 245   SAMPLE BUFFER                  : 
REMARK 245   PH                             : 
REMARK 245   SAMPLE DETAILS                 : 
REMARK 245                                                                      
REMARK 245 DATA ACQUISITION                                                     
REMARK 245   DATE OF EXPERIMENT                : 
REMARK 245   NUMBER OF MICROGRAPHS-IMAGES      : 
REMARK 245   TEMPERATURE (KELVIN)              : 
REMARK 245   MICROSCOPE MODEL                  : 
REMARK 245   DETECTOR TYPE                     : 
REMARK 245   MINIMUM DEFOCUS (NM)              : 
REMARK 245   MAXIMUM DEFOCUS (NM)              : 
REMARK 245   MINIMUM TILT ANGLE (DEGREES)      : 
REMARK 245   MAXIMUM TILT ANGLE (DEGREES)      : 
REMARK 245   NOMINAL CS                        : 
REMARK 245   IMAGING MODE                      : 
REMARK 245   ELECTRON DOSE (ELECTRONS  NM**-2) : 
REMARK 245   ILLUMINATION MODE                 : 
REMARK 245   NOMINAL MAGNIFICATION             : 
REMARK 245   CALIBRATED MAGNIFICATION          : 
REMARK 245   SOURCE                            : 
REMARK 245   ACCELERATION VOLTAGE (KV)         : 
REMARK 245   IMAGING DETAILS                   : 

Example

REMARK 245                                                                      
REMARK 245 EXPERIMENTAL DETAILS                                                 
REMARK 245   RECONSTRUCTION METHOD          : SINGLE PARTICLE                         
REMARK 245   SPECIMEN TYPE                  : VITREOUS ICE (CRYO EM)
REMARK 245                                                                      
REMARK 245 ELECTRON MICROSCOPE SAMPLE                                           
REMARK 245   SAMPLE TYPE                    : PARTICLE
REMARK 245   PARTICLE TYPE                  : MIXED SYMMETRY            
REMARK 245   NAME OF SAMPLE                 : BACTERIOPHAGE T4                  
REMARK 245   SAMPLE CONCENTRATION (MG ML-1) : 20.00                             
REMARK 245   SAMPLE SUPPORT DETAILS         : NULL                              
REMARK 245   SAMPLE VITRIFICATION DETAILS   : NULL                              
REMARK 245   SAMPLE BUFFER                  : H2O                               
REMARK 245   PH                             : 7.50                              
REMARK 245   SAMPLE DETAILS                 : PHAGE       
REMARK 245                                                                      
REMARK 245 DATA ACQUISITION                                                     
REMARK 245   DATE OF EXPERIMENT                : 06-JAN-02                    
REMARK 245   NUMBER OF MICROGRAPHS-IMAGES      : NULL                           
REMARK 245   TEMPERATURE (KELVIN)              : 100.00                         
REMARK 245   MICROSCOPE MODEL                  : FEI/PHILIPS CM300FEG/T         
REMARK 245   DETECTOR TYPE                     : NULL                           
REMARK 245   MINIMUM DEFOCUS (NM)              : 500.00                         
REMARK 245   MAXIMUM DEFOCUS (NM)              : 3400.00                        
REMARK 245   MINIMUM TILT ANGLE (DEGREES)      : 0.00                           
REMARK 245   MAXIMUM TILT ANGLE (DEGREES)      : 0.00                           
REMARK 245   NOMINAL CS                        : 1.40                           
REMARK 245   IMAGING MODE                      : BRIGHT FIELD                   
REMARK 245   ELECTRON DOSE (ELECTRONS NM**-2)  : 20.00                          
REMARK 245   ILLUMINATION MODE                 : SPOT SCAN                      
REMARK 245   NOMINAL MAGNIFICATION             : 45000                          
REMARK 245   CALIBRATED MAGNIFICATION          : 47000                          
REMARK 245   SOURCE                            : FIELD EMISSION  GUN             
REMARK 245   ACCELERATION VOLTAGE (KV)         : 300                            


REMARK 247

REMARK 247 is mandatory if data was obtained from an EM study.

Template

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REMARK 247
REMARK 247 ELECTRON MICROSCOPY
REMARK 247   THE  COORDINATES IN THIS ENTRY WERE GENERATED FROM
REMARK 247   ELECTRON MICROSCOPY DATA. PROTEIN DATA BANK CONVENTIONS
REMARK 247   REQUIRE  THAT CRYST1 AND SCALE RECORDS BE INCLUDED,
REMARK 247   BUT THE  VALUES ON THESE RECORDS ARE MEANINGLESS
REMARK 247   EXCEPT  FOR THE CALCULATION OF THE STRUCTURE FACTORS


REMARK 250, Other Type of Experiment Details

REMARKs specific to other kinds of studies, not listed above.
REMARK 250 is mandatory if other than X-ray, NMR, neutron, or electron study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.

Template

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REMARK 250
REMARK 250 EXPERIMENTAL DETAILS
REMARK 250  EXPERIMENT TYPE                :
REMARK 250  DATE OF  DATA COLLECTION       : 
REMARK 250
REMARK 250 REMARK: 


REMARK 265, Solution Scattering Experiment Details

Example

REMARK 265
REMARK 265 EXPERIMENTAL DETAILS
REMARK 265   
REMARK 265 EXPERIMENT TYPE : SMALL ANGLE X-RAY SCATTERING
REMARK 265  DATA ACQUISITION
REMARK 265   RADIATION/NEUTRON SOURCE                 : SRS BEAMLINE 2.1
REMARK 265   SYNCHROTRON (Y/N)                        : Y
REMARK 265   BEAMLINE                                 : 2.1
REMARK 265   BEAMLINE INSTRUMENT                      : NULL
REMARK 265   DETECTOR TYPE                            : 500-CHANNEL QUADRANT
REMARK 265   DETECTOR MANUFACTURER DETAILS            : NULL
REMARK 265   TEMPERATURE (KELVIN)                     : 288
REMARK 265   PH                                       : NULL
REMARK 265   NUMBER OF TIME FRAMES USED               : 10
REMARK 265   PROTEIN CONCENTRATION RANGE (MG/ML)      : 0.7 - 14
REMARK 265   SAMPLE BUFFER                            : TRIS
REMARK 265   DATA REDUCTION SOFTWARE                  : OTOKO
REMARK 265   DATA ANALYSIS SOFTWARE                   : SCTPL5, GNOM
REMARK 265   GUINIER MEAN RADIUS OF GYRATION (NM)     : 11.1
REMARK 265   SIGMA MEAN RADIUS OF GYRATION            : 0.4 
REMARK 265   R(XS-1) MEAN CROSS SECTIONAL RADII (NM)  : 4.4
REMARK 265   R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : 0.2
REMARK 265   R(XS-2) MEAN CROSS SECTIONAL RADII (NM)  : 1.7
REMARK 265   R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : 0.1
REMARK 265   P(R) PROTEIN LENGTH (NM)                 : 40
REMARK 265  
REMARK 265 EXPERIMENT TYPE : SMALL ANGLE NEUTRON SCATTERING
REMARK 265  DATA ACQUISITION
REMARK 265   RADIATION/NEUTRON SOURCE                 : ILL
REMARK 265   SYNCHROTRON (Y/N)                        : N
REMARK 265   BEAMLINE TYPE                            : NULL 
REMARK 265   BEAMLINE INSTRUMENT                      : D11, D22
REMARK 265   DETECTOR TYPE                            : AREA
REMARK 265   DETECTOR MANUFACTURER DETAILS            : NULL
REMARK 265   TEMPERATURE (KELVIN)                     : NULL
REMARK 265   PH                                       : NULL
REMARK 265   NUMBER OF TIME FRAMES USED               : NULL
REMARK 265   PROTEIN CONCENTRATION RANGE (MG/ML)      : 0.4 - 9.6
REMARK 265   SAMPLE BUFFER                            : PBS IN 99.9% D2O
REMARK 265   DATA REDUCTION SOFTWARE                  : DETEC, RNILS, SPOLLY
REMARK 265   DATA ANALYSIS SOFTWARE                   : SCTPL5, GNOM
REMARK 265   GUINIER MEAN RADIUS OF GYRATION (NM)     : 11.3
REMARK 265   SIGMA MEAN RADIUS OF GYRATION            : 0.4
REMARK 265   R(XS-1) MEAN CROSS SECTIONAL RADII (NM)  : 3.9
REMARK 265   R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : 0.2
REMARK 265   R(XS-2) MEAN CROSS SECTIONAL RADII (NM)  : 1.51
REMARK 265   R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : 0.06
REMARK 265   P(R) PROTEIN LENGTH (NM)                 : 37 - 39
REMARK 265
REMARK 265  DATA ACQUISITION
REMARK 265   RADIATION/NEUTRON SOURCE                 : ISIS
REMARK 265   SYNCHROTRON (Y/N)                        : N
REMARK 265   BEAMLINE TYPE                            : PULSED NEUTRON
REMARK 265   BEAMLINE INSTRUMENT                      : LOQ
REMARK 265   DETECTOR TYPE                            : AREA (TIME-OF-FLIGHT)
REMARK 265   TEMPERATURE (KELVIN)                     : NULL
REMARK 265   PH                                       : NULL
REMARK 265   NUMBER OF TIME FRAMES USED               : NULL
REMARK 265   PROTEIN CONCENTRATION RANGE (MG/ML)      : 3.7, 6.1
REMARK 265   SAMPLE BUFFER                            : PBS IN 99.9% D2O
REMARK 265   DATA REDUCTION SOFTWARE                  : COLLETTE
REMARK 265   DATA ANALYSIS SOFTWARE                   : SCTPL5, GNOM
REMARK 265   GUINIER MEAN RADIUS OF GYRATION (NM)     : 11.7
REMARK 265   SIGMA MEAN RADIUS OF GYRATION            : 0.5
REMARK 265   R(XS-1) MEAN CROSS SECTIONAL RADII (NM)  : NULL
REMARK 265   R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : NULL
REMARK 265   R(XS-2) MEAN CROSS SECTIONAL RADII (NM)  : NULL
REMARK 265   R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : NULL
REMARK 265   P(R) PROTEIN LENGTH (NM)                 : 40
REMARK 265
REMARK 265 DATA ANALYSIS AND MODEL FITTING:
REMARK 265  METHOD USED TO DETERMINE THE STRUCTURE: CONSTRAINED SCATTERING 
REMARK 265                                          FITTING OF HOMOLOGY
REMARK 265                                          MODELS
REMARK 265  SOFTWARE USED    : INSIGHT II, HOMOLOGY, DISCOVERY, 
REMARK 265                     BIOPOLYMER, DELPHI, SCTPL5, GNOM 
REMARK 265  SOFTWARE AUTHORS : MSI
REMARK 265  STARTING MODEL   : PDB CODE 1HFI, 1HCC, 1HFH, 1VCC
REMARK 265
REMARK 265 CONFORMERS, NUMBER CALCULATED   : 2010
REMARK 265 CONFORMERS, NUMBER SUBMITTED    : 4
REMARK 265 CONFORMERS, SELECTION CRITERIA  :  THE MODELLED SCATTERING 
REMARK 265   CURVES WERE ASSESSED BY CALCULATION OF THE 
REMARK 265   RG, RSX-1 AND RXS-2 VALUES IN THE SAME Q RANGES 
REMARK 265   USED IN THE EXPERIMENTAL GUINIER FITS. MODELS WERE 
REMARK 265   THEN RANKED USING A GOODNESS-OF-FIT R-FACTOR 
REMARK 265   DEFINED BY ANALOGY WITH PROTEIN CRYSTALLOGRAPHY 
REMARK 265   AND BASED ON THE EXPERIMENTAL CURVES IN THE Q RANGE 
REMARK 265   EXTENDING TO 1.4 NM-1.
REMARK 265
REMARK 265 REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 265 
REMARK 265  OTHER DETAILS: HOMOLOGY MODELS WERE BUILT FOR
REMARK 265   THE 17 SCR DOMAINS AND ENERGY MINIMISATIONS WERE 
REMARK 265   PERFORMED TO IMPROVE THE CONNECTIVITY IN THE FH MODEL.
REMARK 265   TRIANTENNARY COMPLEX-TYPE CARBOHYDRATE STRUCTURES
REMARK 265   (MAN3GLCNAC6GAL3FUC3NEUNAC1) WERE ADDED TO EACH OF THE
REMARK 265   N-LINKED GLYCOSYLATION SITES. A LIBRARY OF LINKER PEPTIDE
REMARK 265   CONFORMATIONS WAS USED IN DOMAIN MODELLING CONSTRAINED
REMARK 265   BY THE SOLUTION SCATTERING FITS. MODELLING WITH THE
REMARK 265   SCATTERING DATA WAS ALSO CARRIED OUT BY ROTATIONAL 
REMARK 265   SEARCH METHODS. THE X-RAY AND NEUTRON SCATTERING CURVE 
REMARK 265   I(Q) WAS CALCULATED ASSUMING A UNIFORM SCATTERING DENSITY 
REMARK 265   FOR THE SPHERES USING THE DEBYE EQUATION AS ADAPTED TO 
REMARK 265   SPHERES. X-RAY CURVES WERE CALCULATED FROM THE HYDRATED 
REMARK 265   SPHERE MODELS WITHOUT CORRECTIONS FOR WAVELENGTH SPREAD OR
REMARK 265   BEAM DIVERGENCE, WHILE THESE CORRECTIONS WERE APPLIED FOR 
REMARK 265   THE NEUTRON CURVES BUT NOW USING UNHYDRATED MODELS.


REMARKs 280-290, Crystallographic Details

REMARK 280, Crystal

REMARK 280 presents information about the crystal. The solvent content and Matthews coefficient are provided for protein and polypeptide crystals. Crystallization conditions are in free text.

REMARK 280 is mandatory for single crystal studies.

Template

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REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%):
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA):
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: FREE TEXT GOES  HERE.

Example

REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS  (%): 36.85 
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA):  1.79 
REMARK 280 
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.4M SODIUM  ACETATE, 
REMARK 280                              0.1M MES PH 6.5


REMARK 285, CRYST1

REMARK 285 presents information about the unit cell.

Template

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REMARK 285
REMARK 285 CRYST1
REMARK 285 FREE TEXT GOES HERE.

Example

REMARK 285 
REMARK 285 CRYST1 
REMARK 285 TEXT TO EXPLAIN UNUSUAL UNIT-CELL DATA: THE  DATA WAS 
REMARK 285 COLLECTED ON TWO-DIMENSIONAL CRYSTALS AND HENCE  THE 
REMARK 285 C-AXIS REPEAT DOES NOT CORRESPOND TO A REAL  REPEAT, BUT 
REMARK 285 INSTEAD REFERS TO THE SAMPLING THAT IS USED TO  DESCRIBE 
REMARK 285 THE CONTINUOUS TRANSFORM. THE C VALUE OF 100.9  IS 
REMARK 285 THEREFORE THE VALUE WHICH SHOULD BE USED IN 
REMARK 285 INTERPRETING THE MEANING OF THE L INDEX. 


REMARK 290

REMARK 290 is mandatory for crystalline studies. The REMARK is automatically generated.

Example

Example

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REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   1/2-X,-Y,1/2+Z
REMARK 290       3555   -X,1/2+Y,1/2-Z
REMARK 290       4555   1/2+X,1/2-Y,-Z
REMARK 290
REMARK 290     WHERE NNN -> OPERATOR NUMBER
REMARK 290           MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       36.30027
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       59.50256
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       46.45545
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       59.50256
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       36.30027
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       46.45545
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290


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