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LongText Report for: 3HC7-pdb

Name Class
3HC7-pdb
HEADER    CELL ADHESION                           05-MAY-09   3HC7              
TITLE     CRYSTAL STRUCTURE OF LYSIN B FROM MYCOBACTERIOPHAGE D29               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GENE 12 PROTEIN;                                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: GP12;                                                       
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM PHAGE D29;                        
SOURCE   3 ORGANISM_TAXID: 28369;                                               
SOURCE   4 GENE: 12, GP12;                                                      
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PLAM3                                     
KEYWDS    ALPHA/BETA SANDWICH, CELL ADHESION                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Q.SUN,J.C.SACCHETTINI                                                 
REVDAT   2   25-AUG-09 3HC7    1       JRNL                                     
REVDAT   1   21-JUL-09 3HC7    0                                                
JRNL        AUTH   K.PAYNE,Q.SUN,J.SACCHETTINI,G.F.HATFULL                      
JRNL        TITL   MYCOBACTERIOPHAGE LYSIN B IS A NOVEL                         
JRNL        TITL 2 MYCOLYLARABINOGALACTAN ESTERASE                              
JRNL        REF    MOL.MICROBIOL.                V.  73   367 2009              
JRNL        REFN                   ISSN 0950-382X                               
JRNL        PMID   19555454                                                     
JRNL        DOI    10.1111/J.1365-2958.2009.06775.X                             
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.38                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 19777                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.205                           
REMARK   3   FREE R VALUE                     : 0.250                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1978                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 35.5780 -  6.6040    0.87      579     0  0.2260 0.0000        
REMARK   3     2  6.6040 -  5.2470    0.90      549     0  0.2100 0.0000        
REMARK   3     3  5.2470 -  4.5860    0.90      551     0  0.1770 0.0000        
REMARK   3     4  4.5860 -  4.1670    0.90      537     0  0.1520 0.0000        
REMARK   3     5  4.1670 -  3.8690    0.90      524     0  0.1580 0.0000        
REMARK   3     6  3.8690 -  3.6410    0.90      536     0  0.1540 0.0000        
REMARK   3     7  3.6410 -  3.4590    0.90      528     0  0.1750 0.0000        
REMARK   3     8  3.4590 -  3.3080    0.90      514     0  0.1960 0.0000        
REMARK   3     9  3.3080 -  3.1810    0.90      534     0  0.1730 0.0000        
REMARK   3    10  3.1810 -  3.0710    0.90      529     0  0.1990 0.0000        
REMARK   3    11  3.0710 -  2.9750    0.90      513     0  0.1880 0.0000        
REMARK   3    12  2.9750 -  2.8900    0.90      521     0  0.1910 0.0000        
REMARK   3    13  2.8900 -  2.8140    0.90      524     0  0.2060 0.0000        
REMARK   3    14  2.8140 -  2.7460    0.90      514     0  0.2030 0.0000        
REMARK   3    15  2.7460 -  2.6830    0.89      521     0  0.2080 0.0000        
REMARK   3    16  2.6830 -  2.6260    0.90      513     0  0.1940 0.0000        
REMARK   3    17  2.6260 -  2.5740    0.89      497     0  0.1930 0.0000        
REMARK   3    18  2.5740 -  2.5250    0.89      527     0  0.2070 0.0000        
REMARK   3    19  2.5250 -  2.4800    0.90      511     0  0.2050 0.0000        
REMARK   3    20  2.4800 -  2.4380    0.89      522     0  0.2100 0.0000        
REMARK   3    21  2.4380 -  2.3990    0.90      501     0  0.2200 0.0000        
REMARK   3    22  2.3990 -  2.3620    0.90      511     0  0.2150 0.0000        
REMARK   3    23  2.3620 -  2.3270    0.89      507     0  0.2310 0.0000        
REMARK   3    24  2.3270 -  2.2940    0.89      519     0  0.2440 0.0000        
REMARK   3    25  2.2940 -  2.2630    0.85      482     0  0.2730 0.0000        
REMARK   3    26  2.2630 -  2.2340    0.89      512     0  0.2900 0.0000        
REMARK   3    27  2.2340 -  2.2060    0.87      483     0  0.2720 0.0000        
REMARK   3    28  2.2060 -  2.1790    0.89      503     0  0.2440 0.0000        
REMARK   3    29  2.1790 -  2.1540    0.89      516     0  0.2680 0.0000        
REMARK   3    30  2.1540 -  2.1300    0.89      509     0  0.2600 0.0000        
REMARK   3    31  2.1300 -  2.1070    0.89      494     0  0.2770 0.0000        
REMARK   3    32  2.1070 -  2.0850    0.89      522     0  0.3000 0.0000        
REMARK   3    33  2.0850 -  2.0630    0.89      485     0  0.2990 0.0000        
REMARK   3    34  2.0630 -  2.0430    0.77      436     0  0.2910 0.0000        
REMARK   3    35  2.0430 -  2.0230    0.35      202     0  0.2670 0.0000        
REMARK   3    36  2.0230 -  2.0000    0.13       73     0  0.2620 0.0000        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : NULL                                          
REMARK   3   SHRINKAGE RADIUS   : NULL                                          
REMARK   3   K_SOL              : 0.38                                          
REMARK   3   B_SOL              : 82.08                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : NULL             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 53.98                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.51200                                             
REMARK   3    B22 (A**2) : -1.51200                                             
REMARK   3    B33 (A**2) : 3.02400                                              
REMARK   3    B12 (A**2) : -0.00000                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.004           NULL                                  
REMARK   3   ANGLE     :  0.635           NULL                                  
REMARK   3   CHIRALITY :  0.051           NULL                                  
REMARK   3   PLANARITY :  0.003           NULL                                  
REMARK   3   DIHEDRAL  :  9.597           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: NONE                                                   
REMARK   3    ORIGIN FOR THE GROUP (A):  33.5080  18.9103  22.0644              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4638 T22:   0.2726                                     
REMARK   3      T33:   0.1290 T12:   0.1943                                     
REMARK   3      T13:  -0.0104 T23:   0.0065                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1864 L22:   3.7345                                     
REMARK   3      L33:   0.7645 L12:  -2.1560                                     
REMARK   3      L13:  -0.5771 L23:   1.0531                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6922 S12:   0.5277 S13:  -0.0389                       
REMARK   3      S21:  -1.0313 S22:  -0.6163 S23:  -0.0235                       
REMARK   3      S31:  -0.2592 S32:  -0.2555 S33:  -0.0696                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3HC7 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-MAY-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB052955.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-FEB-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 120                                
REMARK 200  PH                             : 8                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-B                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL CRYO-COOLED         
REMARK 200                                   SI(111)                            
REMARK 200  OPTICS                         : SI(111) DOUBLE CRYSTAL             
REMARK 200                                   MONOCHROMETER. ADJUSTABLE          
REMARK 200                                   FOCUSING MIRRORS IN K-B            
REMARK 200                                   GEOMETRY                           
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL                                
REMARK 200  DATA SCALING SOFTWARE          : HKL                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21027                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SIRAS                        
REMARK 200 SOFTWARE USED: SHELXD                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.88                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.61                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 50MM TRIS PH8, 20% PEG1000, 100MM        
REMARK 280  CALCIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE         
REMARK 280  290K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       34.81500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       46.26500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       46.26500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       52.22250            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       46.26500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       46.26500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       17.40750            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       46.26500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       46.26500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       52.22250            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       46.26500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       46.26500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       17.40750            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       34.81500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A2001  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A2028  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A2030  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ILE A   254                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     TYR A  73    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     LYS A 172    CG   CD   CE   NZ                                   
REMARK 470     GLU A 173    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 206    CD   OE1  OE2                                       
REMARK 470     ARG A 231    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A 249    CG   CD   OE1  OE2                                  
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    SER A  82     -117.84     51.13                                   
REMARK 500    TRP A 131     -153.47   -151.55                                   
REMARK 500    GLN A 209      -51.69     73.53                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A2054        DISTANCE =  5.33 ANGSTROMS                       
REMARK 525    HOH A2083        DISTANCE =  5.23 ANGSTROMS                       
REMARK 525    HOH A2090        DISTANCE =  6.16 ANGSTROMS                       
DBREF  3HC7 A    1   254  UNP    O64205   VG12_BPMD2       1    254             
SEQRES   1 A  254  MET SER LYS PRO TRP LEU PHE THR VAL HIS GLY THR GLY          
SEQRES   2 A  254  GLN PRO ASP PRO LEU GLY PRO GLY LEU PRO ALA ASP THR          
SEQRES   3 A  254  ALA ARG ASP VAL LEU ASP ILE TYR ARG TRP GLN PRO ILE          
SEQRES   4 A  254  GLY ASN TYR PRO ALA ALA ALA PHE PRO MET TRP PRO SER          
SEQRES   5 A  254  VAL GLU LYS GLY VAL ALA GLU LEU ILE LEU GLN ILE GLU          
SEQRES   6 A  254  LEU LYS LEU ASP ALA ASP PRO TYR ALA ASP PHE ALA MET          
SEQRES   7 A  254  ALA GLY TYR SER GLN GLY ALA ILE VAL VAL GLY GLN VAL          
SEQRES   8 A  254  LEU LYS HIS HIS ILE LEU PRO PRO THR GLY ARG LEU HIS          
SEQRES   9 A  254  ARG PHE LEU HIS ARG LEU LYS LYS VAL ILE PHE TRP GLY          
SEQRES  10 A  254  ASN PRO MET ARG GLN LYS GLY PHE ALA HIS SER ASP GLU          
SEQRES  11 A  254  TRP ILE HIS PRO VAL ALA ALA PRO ASP THR LEU GLY ILE          
SEQRES  12 A  254  LEU GLU ASP ARG LEU GLU ASN LEU GLU GLN TYR GLY PHE          
SEQRES  13 A  254  GLU VAL ARG ASP TYR ALA HIS ASP GLY ASP MET TYR ALA          
SEQRES  14 A  254  SER ILE LYS GLU ASP ASP LEU HIS GLU TYR GLU VAL ALA          
SEQRES  15 A  254  ILE GLY ARG ILE VAL MET LYS ALA SER GLY PHE ILE GLY          
SEQRES  16 A  254  GLY ARG ASP SER VAL VAL ALA GLN LEU ILE GLU LEU GLY          
SEQRES  17 A  254  GLN ARG PRO ILE THR GLU GLY ILE ALA LEU ALA GLY ALA          
SEQRES  18 A  254  ILE ILE ASP ALA LEU THR PHE PHE ALA ARG SER ARG MET          
SEQRES  19 A  254  GLY ASP LYS TRP PRO HIS LEU TYR ASN ARG TYR PRO ALA          
SEQRES  20 A  254  VAL GLU PHE LEU ARG GLN ILE                                  
FORMUL   2  HOH   *121(H2 O)                                                    
HELIX    1   1 GLY A   21  ARG A   28  1                                   8    
HELIX    2   2 MET A   49  ASP A   71  1                                  23    
HELIX    3   3 SER A   82  ILE A   96  1                                  15    
HELIX    4   4 LEU A  103  HIS A  108  5                                   6    
HELIX    5   5 ASN A  150  TYR A  154  5                                   5    
HELIX    6   6 ASP A  166  SER A  170  5                                   5    
HELIX    7   7 ASP A  174  LEU A  176  5                                   3    
HELIX    8   8 GLU A  178  ALA A  190  1                                  13    
HELIX    9   9 SER A  199  GLY A  208  1                                  10    
HELIX   10  10 PRO A  211  ARG A  231  1                                  21    
HELIX   11  11 ARG A  244  ARG A  252  1                                   9    
SHEET    1   A 5 ARG A  35  PRO A  38  0                                        
SHEET    2   A 5 TRP A   5  VAL A   9  1  N  LEU A   6   O  GLN A  37           
SHEET    3   A 5 PHE A  76  TYR A  81  1  O  ALA A  79   N  PHE A   7           
SHEET    4   A 5 LEU A 110  TRP A 116  1  O  ILE A 114   N  MET A  78           
SHEET    5   A 5 GLU A 157  TYR A 161  1  O  ARG A 159   N  VAL A 113           
SHEET    1   B 2 THR A 140  LEU A 141  0                                        
SHEET    2   B 2 ILE A 171  LYS A 172 -1  O  ILE A 171   N  LEU A 141           
CISPEP   1 PHE A   47    PRO A   48          0        -0.68                     
CRYST1   92.530   92.530   69.630  90.00  90.00  90.00 P 43 21 2     8          
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      0.010807  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010807  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014362        0.00000                         
TER    1974      GLN A 253                                                      
MASTER      328    0    0   11    7    0    0    6 2094    1    0   20          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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