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Database: PDB
Entry: 2L3W
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HEADER    PHOTOSYNTHESIS                          24-SEP-10   2L3W              
TITLE     SOLUTION NMR STRUCTURE OF THE PBS LINKER DOMAIN OF PHYCOBILISOME ROD  
TITLE    2 LINKER POLYPEPTIDE FROM SYNECHOCOCCUS ELONGATUS, NORTHEAST STRUCTURAL
TITLE    3 GENOMICS CONSORTIUM TARGET SNR168A                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PHYCOBILISOME ROD LINKER POLYPEPTIDE;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SEQUENCE DATABASE RESIDUES 20-153;                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SYNECHOCOCCUS ELONGATUS;                        
SOURCE   3 ORGANISM_TAXID: 1140;                                                
SOURCE   4 STRAIN: PCC 7942;                                                    
SOURCE   5 GENE: SYNPCC7942_1049;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC;                          
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET 21-23C                                 
KEYWDS    STRUCTURAL GENOMICS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), 
KEYWDS   2 PSI-BIOLOGY, PROTEIN STRUCTURE INITIATIVE, PHOTOSYNTHESIS            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    A.ELETSKY,H.LEE,D.LEE,C.CICCOSANTI,K.HAMILTON,T.B.ACTON,R.XIAO,       
AUTHOR   2 J.K.EVERETT,J.H.PRESTEGARD,G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST      
AUTHOR   3 STRUCTURAL GENOMICS CONSORTIUM (NESG)                                
REVDAT   2   22-FEB-12 2L3W    1       VERSN  KEYWDS                            
REVDAT   1   15-DEC-10 2L3W    0                                                
JRNL        AUTH   A.ELETSKY,H.LEE,D.LEE,C.CICCOSANTI,K.HAMILTON,T.B.ACTON,     
JRNL        AUTH 2 R.XIAO,J.K.EVERETT,J.H.PRESTEGARD,G.T.MONTELIONE,T.SZYPERSKI 
JRNL        TITL   SOLUTION NMR STRUCTURE OF THE PBS LINKER DOMAIN OF           
JRNL        TITL 2 PHYCOBILISOME ROD LINKER POLYPEPTIDE FROM SYNECHOCOCCUS      
JRNL        TITL 3 ELONGATUS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET   
JRNL        TITL 4 SNR168A                                                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2, CYANA 3.0                                   
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ (CNS)   
REMARK   3                 , GUNTERT, MUMENTHALER AND WUTHRICH (CYANA)          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: STRUCTURE DETERMINATION WAS PERFORMED     
REMARK   3  BY RUNNING CYANA AND AUTOSTRUCTURE IN PARALLEL USING NOE-BASED      
REMARK   3  CONSTRAINTS AND PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS FROM         
REMARK   3  TALOS+. CONSENSUS PEAK ASSIGNMENTS WERE SELECTED AND USED IN        
REMARK   3  ITERATIVE REFINEMENT WITH CYANA, WITH RDC CONSTRAINTS ADDED AT      
REMARK   3  LATER STAGES. THE 20 CONFORMERS OUT OF 100 WITH THE LOWEST TARGET   
REMARK   3  FUNCTION WERE FURTHER REFINED BY SIMULATED ANNEALING IN EXPLICIT    
REMARK   3  WATER BATH USING THE PROGRAM CNS WITH PARAM19 FORCE FIELD AND       
REMARK   3  UPPER LIMIT CONSTRAINTS RELAXED BY 5%                               
REMARK   4                                                                      
REMARK   4 2L3W COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-OCT-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB101924.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.9 MM [U-100% 13C; U-100% 15N]    
REMARK 210                                   SNR168A, 20 MM MES, 100 MM SODIUM  
REMARK 210                                   CHLORIDE, 5 MM CALCIUM CHLORIDE,   
REMARK 210                                   10 MM DTT, 0.02 % SODIUM AZIDE,    
REMARK 210                                   90% H2O/10% D2O; 0.7 MM [5% 13C;   
REMARK 210                                   U-100% 15N] SNR168A, 20 MM MES,    
REMARK 210                                   100 MM SODIUM CHLORIDE, 5 MM       
REMARK 210                                   CALCIUM CHLORIDE, 10 MM DTT, 0.02  
REMARK 210                                   % SODIUM AZIDE, 90% H2O/10% D2O;   
REMARK 210                                   0.45 MM [5% 13C; U-100% 15N]       
REMARK 210                                   SNR168A, 13 MM MES, 160 MM SODIUM  
REMARK 210                                   CHLORIDE, 3.2 MM CALCIUM           
REMARK 210                                   CHLORIDE, 6.4 MM DTT, 0.025 %      
REMARK 210                                   SODIUM AZIDE, 2.4 MM POTASSIUM     
REMARK 210                                   PHOSPHATE, 0.5 MM MAGNESIUM        
REMARK 210                                   CHLORIDE, 13.2 G/L PF1 PHAGE, 85%  
REMARK 210                                   H2O/15% D2O; 0.46 MM [5% 13C; U-   
REMARK 210                                   100% 15N] SNR168A, 18 MM MES, 90   
REMARK 210                                   MM SODIUM CHLORIDE, 4.5 MM         
REMARK 210                                   CALCIUM CHLORIDE, 9 MM DTT, 0.02   
REMARK 210                                   % SODIUM AZIDE, 4 % C12E5 PEG, 4   
REMARK 210                                   % HEXANOL, 85% H2O/15% D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C CT-      
REMARK 210                                   HSQC ALIPHATIC; 2D 1H-13C CT-HSQC  
REMARK 210                                   AROMATIC; 2D 1H-13C HSQC           
REMARK 210                                   ALIPHATIC; 3D HNCACB; 3D HNCO; 3D  
REMARK 210                                   SIMUTANEOUS 13C-AROMATIC,13C-      
REMARK 210                                   ALIPHATIC,15N EDITED 1H-1H NOESY;  
REMARK 210                                   3D HN(CA)CO; 3D CBCA(CO)NH; 3D     
REMARK 210                                   HBHA(CO)NH; 3D (H)CCH-COSY         
REMARK 210                                   ALIPHATIC; 3D (H)CCH-COSY          
REMARK 210                                   AROMATIC; 3D (H)CCH-TOCSY; 2D 1H-  
REMARK 210                                   15N LR-HSQC (HISTIDINE); 1D 1H-    
REMARK 210                                   15N HSQC T1; 1D 1H-15N HSQC T2;    
REMARK 210                                   2D 1H-13C CT-HSQC (METHYL); 2D 1H  
REMARK 210                                   -15N J-MODULATED HSQC              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 900 MHZ; 750 MHZ; 700 MHZ; 600     
REMARK 210                                   MHZ; 500 MHZ                       
REMARK 210  SPECTROMETER MODEL             : AVANCE; INOVA                      
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER; VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS 1.2, CYANA 3.0,                
REMARK 210                                   AUTOSTRUCTURE 2.2.1, AUTOASSIGN    
REMARK 210                                   2.3.0, NMRPIPE, XEASY, TOPSPIN,    
REMARK 210                                   VNMRJ, CARA 1.8.4, TALOS+, PROSA   
REMARK 210                                   6.4                                
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 ASP A  29       29.67     49.95                                   
REMARK 500  1 TYR A  30     -168.19     48.55                                   
REMARK 500  1 ARG A  36      -96.34     58.83                                   
REMARK 500  1 LEU A  37       40.19   -144.82                                   
REMARK 500  1 GLU A 123      -65.17     68.08                                   
REMARK 500  1 GLU A 137      118.59   -168.46                                   
REMARK 500  1 HIS A 138       24.89   -141.26                                   
REMARK 500  2 ASN A  28     -166.16    -77.57                                   
REMARK 500  2 ASP A  29       30.31    -77.93                                   
REMARK 500  2 TYR A  30     -157.00     44.57                                   
REMARK 500  2 SER A  33      -14.76     78.67                                   
REMARK 500  2 ARG A  36     -153.90     55.83                                   
REMARK 500  2 PRO A  90       85.47    -63.63                                   
REMARK 500  2 HIS A 141     -169.90     65.23                                   
REMARK 500  3 LEU A  26      -70.84    -98.12                                   
REMARK 500  3 ASP A  29        8.80     56.59                                   
REMARK 500  3 TYR A  30      179.70     48.92                                   
REMARK 500  3 SER A  33       46.79     73.79                                   
REMARK 500  3 ARG A  36      -89.75     56.09                                   
REMARK 500  3 LEU A  37       42.64   -154.97                                   
REMARK 500  3 PRO A  90       86.76    -68.74                                   
REMARK 500  3 LEU A 136       48.98   -140.71                                   
REMARK 500  3 GLU A 137       33.69    -79.89                                   
REMARK 500  3 HIS A 140      -76.38     63.04                                   
REMARK 500  4 ASN A  28     -142.92    -74.19                                   
REMARK 500  4 ASP A  29      -94.12    -72.65                                   
REMARK 500  4 TYR A  30      174.39    179.16                                   
REMARK 500  4 THR A  34     -158.83   -103.28                                   
REMARK 500  4 GLU A  35       84.79    -66.97                                   
REMARK 500  4 ARG A 134      -92.83    -78.57                                   
REMARK 500  4 GLU A 137      -87.24     61.21                                   
REMARK 500  4 HIS A 138       97.39     60.60                                   
REMARK 500  4 HIS A 139     -161.68    -75.08                                   
REMARK 500  4 HIS A 140      168.83     71.19                                   
REMARK 500  4 HIS A 141      -75.55     65.70                                   
REMARK 500  5 TYR A  30     -167.88     45.96                                   
REMARK 500  5 VAL A  31      -76.56    -98.15                                   
REMARK 500  5 MET A  32      -56.64     68.49                                   
REMARK 500  5 SER A  33       79.91    -66.84                                   
REMARK 500  5 THR A  34     -170.98    173.25                                   
REMARK 500  5 HIS A 142      -68.51     65.01                                   
REMARK 500  6 MET A  32      103.61    -51.09                                   
REMARK 500  6 SER A  33      -46.52    171.40                                   
REMARK 500  6 PRO A  90       93.55    -64.52                                   
REMARK 500  6 LEU A 136      -82.35     61.38                                   
REMARK 500  7 ASN A  28     -154.45    -87.22                                   
REMARK 500  7 ASP A  29       46.74    -81.18                                   
REMARK 500  7 TYR A  30     -155.44     40.57                                   
REMARK 500  7 VAL A  31      -72.34   -118.43                                   
REMARK 500  7 MET A  32      -72.26     61.73                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     166 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  8 ARG A  65         0.07    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: SNR168A   RELATED DB: TARGETDB                           
DBREF  2L3W A    2   135  UNP    Q31PE0   Q31PE0_SYNE7    20    153             
SEQADV 2L3W MET A    1  UNP  Q31PE0              INITIATING METHIONINE          
SEQADV 2L3W LEU A  136  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W GLU A  137  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  138  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  139  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  140  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  141  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  142  UNP  Q31PE0              EXPRESSION TAG                 
SEQADV 2L3W HIS A  143  UNP  Q31PE0              EXPRESSION TAG                 
SEQRES   1 A  143  MET PRO LEU GLU TRP ARG ALA GLY ALA SER SER ASP GLU          
SEQRES   2 A  143  ILE ASN ALA ILE ILE ARG ALA VAL TYR ARG GLN VAL LEU          
SEQRES   3 A  143  GLY ASN ASP TYR VAL MET SER THR GLU ARG LEU THR SER          
SEQRES   4 A  143  ALA GLU SER LEU LEU ARG GLY GLY GLU ILE SER VAL ARG          
SEQRES   5 A  143  ASP PHE VAL ARG ALA VAL ALA LEU SER GLU LEU TYR ARG          
SEQRES   6 A  143  GLU LYS PHE PHE HIS ASN ASN ALA HIS ASN ARG PHE ILE          
SEQRES   7 A  143  GLU LEU ASN PHE LYS HIS LEU LEU GLY ARG ALA PRO TYR          
SEQRES   8 A  143  ASP GLN ALA GLU VAL ALA ALA HIS ALA ALA THR TYR HIS          
SEQRES   9 A  143  SER HIS GLY TYR ASP ALA ASP ILE ASN SER TYR ILE ASP          
SEQRES  10 A  143  SER ALA GLU TYR THR GLU SER PHE GLY ASP ASN VAL VAL          
SEQRES  11 A  143  PRO TYR PHE ARG GLY LEU GLU HIS HIS HIS HIS HIS HIS          
HELIX    1   1 SER A   10  GLY A   27  1                                  18    
HELIX    2   2 LEU A   37  GLY A   46  1                                  10    
HELIX    3   3 SER A   50  SER A   61  1                                  12    
HELIX    4   4 SER A   61  PHE A   69  1                                   9    
HELIX    5   5 ALA A   73  LEU A   86  1                                  14    
HELIX    6   6 ASP A   92  HIS A  106  1                                  15    
HELIX    7   7 GLY A  107  ASP A  117  1                                  11    
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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