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LongText Report for: 4ypv-pdb

Name Class
4ypv-pdb
HEADER    HYDROLASE                               13-MAR-15   4YPV              
TITLE     HIGH-RESOLUTION STRUCTURE OF A METAGENOME-DERIVED ESTERASE EST8       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EST8;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.1.1.1;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PARVIBACULUM;                                   
SOURCE   3 ORGANISM_TAXID: 256616;                                              
SOURCE   4 GENE: EST8;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    ESTERASE, EST8, METAGENOME, MICROBIAL CONSORTIUM, HYDROLASE           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.R.PEREIRA,C.T.MAESTER,E.MACEDO LEMOS,M.HYVONEN,A.BALAN              
REVDAT   1   18-MAY-16 4YPV    0                                                
JRNL        AUTH   M.R.PEREIRA,C.T.MAESTER,E.MACEDO LEMOS,M.HYVONEN,A.BALAN     
JRNL        TITL   HIGH-RESOLUTION OF AN ESTERASE EST8 METAGENOME-DERIVED       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.4_1496)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.99                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 35626                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.151                           
REMARK   3   R VALUE            (WORKING SET) : 0.150                           
REMARK   3   FREE R VALUE                     : 0.181                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1780                            
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 27.9883 -  4.3450    0.99     2776   129  0.1252 0.1494        
REMARK   3     2  4.3450 -  3.4508    0.99     2699   116  0.1309 0.1609        
REMARK   3     3  3.4508 -  3.0152    0.99     2599   164  0.1578 0.1992        
REMARK   3     4  3.0152 -  2.7397    0.99     2628   135  0.1666 0.2085        
REMARK   3     5  2.7397 -  2.5435    0.99     2611   141  0.1692 0.1799        
REMARK   3     6  2.5435 -  2.3936    0.98     2587   118  0.1660 0.1882        
REMARK   3     7  2.3936 -  2.2738    0.99     2596   153  0.1579 0.1783        
REMARK   3     8  2.2738 -  2.1749    0.99     2557   140  0.1540 0.1726        
REMARK   3     9  2.1749 -  2.0912    0.99     2573   137  0.1647 0.2100        
REMARK   3    10  2.0912 -  2.0190    0.98     2557   151  0.1775 0.2234        
REMARK   3    11  2.0190 -  1.9559    0.98     2544   137  0.1847 0.2269        
REMARK   3    12  1.9559 -  1.9000    0.98     2535   128  0.1944 0.1992        
REMARK   3    13  1.9000 -  1.8500    0.98     2584   131  0.2122 0.2372        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.120           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
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      :  0.006           2396                                  
REMARK   3   ANGLE     :  0.986           3265                                  
REMARK   3   CHIRALITY :  0.042            363                                  
REMARK   3   PLANARITY :  0.005            436                                  
REMARK   3   DIHEDRAL  : 11.992            859                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 6                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 2 THROUGH 26 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  12.7101  20.9501  20.2426              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4583 T22:   0.6237                                     
REMARK   3      T33:   0.6372 T12:   0.0399                                     
REMARK   3      T13:   0.0498 T23:  -0.2491                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8085 L22:   1.7875                                     
REMARK   3      L33:   2.8853 L12:   0.4600                                     
REMARK   3      L13:   1.6156 L23:   1.1274                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0273 S12:   0.6835 S13:  -0.7130                       
REMARK   3      S21:  -0.0391 S22:  -0.1016 S23:  -0.2541                       
REMARK   3      S31:   0.4568 S32:   0.3392 S33:  -0.0364                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 27 THROUGH 56 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   9.8697  40.3208  22.7377              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2519 T22:   0.4942                                     
REMARK   3      T33:   0.3595 T12:  -0.0181                                     
REMARK   3      T13:   0.0329 T23:   0.0388                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8583 L22:   2.3366                                     
REMARK   3      L33:   2.4649 L12:  -1.2206                                     
REMARK   3      L13:   0.0465 L23:  -0.0210                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2388 S12:   0.7407 S13:   0.0584                       
REMARK   3      S21:  -0.2300 S22:  -0.2893 S23:  -0.3484                       
REMARK   3      S31:  -0.0734 S32:   0.3538 S33:  -0.0323                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 57 THROUGH 175 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   0.4497  43.0557  33.3564              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1708 T22:   0.2141                                     
REMARK   3      T33:   0.1732 T12:  -0.0263                                     
REMARK   3      T13:  -0.0100 T23:  -0.0002                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5141 L22:   2.7692                                     
REMARK   3      L33:   2.5968 L12:  -1.1265                                     
REMARK   3      L13:  -0.1459 L23:   0.1069                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0500 S12:   0.1784 S13:   0.0851                       
REMARK   3      S21:   0.1757 S22:  -0.0315 S23:  -0.0804                       
REMARK   3      S31:  -0.1753 S32:  -0.0236 S33:   0.0205                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 176 THROUGH 209 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.0798  25.0309  34.6773              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3408 T22:   0.2493                                     
REMARK   3      T33:   0.4230 T12:  -0.0375                                     
REMARK   3      T13:   0.0523 T23:  -0.0338                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3732 L22:   3.0898                                     
REMARK   3      L33:   2.7199 L12:  -0.8685                                     
REMARK   3      L13:  -0.3089 L23:   0.4505                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1724 S12:   0.1605 S13:  -0.8417                       
REMARK   3      S21:   0.4265 S22:  -0.0476 S23:   0.3081                       
REMARK   3      S31:   0.6419 S32:  -0.1168 S33:   0.1331                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 210 THROUGH 232 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   9.4960  26.3301  42.3257              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5045 T22:   0.2912                                     
REMARK   3      T33:   0.3739 T12:   0.0817                                     
REMARK   3      T13:  -0.0425 T23:   0.0447                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2062 L22:   2.8422                                     
REMARK   3      L33:   3.0599 L12:  -2.1937                                     
REMARK   3      L13:  -1.8439 L23:   0.4825                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4193 S12:  -0.5167 S13:  -0.6511                       
REMARK   3      S21:   0.9529 S22:   0.2245 S23:  -0.0107                       
REMARK   3      S31:   0.6775 S32:   0.4757 S33:   0.0682                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 233 THROUGH 311 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.1894  27.8302  29.3816              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2819 T22:   0.3967                                     
REMARK   3      T33:   0.4950 T12:  -0.1174                                     
REMARK   3      T13:   0.0395 T23:  -0.1406                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1135 L22:   1.9398                                     
REMARK   3      L33:   1.6811 L12:  -0.7002                                     
REMARK   3      L13:  -0.2505 L23:   0.3166                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0045 S12:   0.4871 S13:  -0.7623                       
REMARK   3      S21:   0.0402 S22:  -0.1314 S23:   0.5411                       
REMARK   3      S31:   0.4138 S32:  -0.4597 S33:   0.1273                       
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 4YPV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000207905.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-OCT-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 9.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I02                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.919                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 35630                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.985                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 3.470                              
REMARK 200  R MERGE                    (I) : 0.04600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 14.4400                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.96                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.53                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.57100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.230                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 1EVQ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 60.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.98                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1% PEG 8000, 1.4 M TRIAMMONIUM           
REMARK 280  CITRATE, PH 9.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.88833            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       65.77667            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       65.77667            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       32.88833            
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 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 12340 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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 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   -36                                                      
REMARK 465     GLY A   -35                                                      
REMARK 465     SER A   -34                                                      
REMARK 465     SER A   -33                                                      
REMARK 465     HIS A   -32                                                      
REMARK 465     HIS A   -31                                                      
REMARK 465     HIS A   -30                                                      
REMARK 465     HIS A   -29                                                      
REMARK 465     HIS A   -28                                                      
REMARK 465     HIS A   -27                                                      
REMARK 465     SER A   -26                                                      
REMARK 465     SER A   -25                                                      
REMARK 465     GLY A   -24                                                      
REMARK 465     LEU A   -23                                                      
REMARK 465     VAL A   -22                                                      
REMARK 465     PRO A   -21                                                      
REMARK 465     ARG A   -20                                                      
REMARK 465     GLY A   -19                                                      
REMARK 465     SER A   -18                                                      
REMARK 465     HIS A   -17                                                      
REMARK 465     MET A   -16                                                      
REMARK 465     ALA A   -15                                                      
REMARK 465     SER A   -14                                                      
REMARK 465     MET A   -13                                                      
REMARK 465     THR A   -12                                                      
REMARK 465     GLY A   -11                                                      
REMARK 465     GLY A   -10                                                      
REMARK 465     GLN A    -9                                                      
REMARK 465     GLN A    -8                                                      
REMARK 465     MET A    -7                                                      
REMARK 465     GLY A    -6                                                      
REMARK 465     ARG A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     GLU A    -2                                                      
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     PHE A  -1    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     THR A   0    OG1  CG2                                            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OD2  ASP A   297     O    HOH A   401              1.85            
REMARK 500   OD1  ASP A   297     O    HOH A   402              1.91            
REMARK 500   NH1  ARG A   260     O    HOH A   403              1.93            
REMARK 500   O    ALA A    19     O    HOH A   404              1.94            
REMARK 500   O    HOH A   566     O    HOH A   576              1.99            
REMARK 500   O    HOH A   441     O    HOH A   457              2.07            
REMARK 500   O    HOH A   482     O    HOH A   577              2.10            
REMARK 500   N    GLY A    74     O    HOH A   405              2.10            
REMARK 500   OXT  ALA A   311     O    HOH A   406              2.13            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ASP A  93     -161.27   -165.12                                   
REMARK 500    PHE A 125      136.38    -39.98                                   
REMARK 500    SER A 159     -123.19     63.29                                   
REMARK 500    TYR A 187       65.59     25.84                                   
REMARK 500    PHE A 207      -67.96     76.16                                   
REMARK 500    ASN A 222       54.69    -98.19                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  4YPV A  -36   311  PDB    4YPV     4YPV           -36    311             
SEQRES   1 A  348  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  348  LEU VAL PRO ARG GLY SER HIS MET ALA SER MET THR GLY          
SEQRES   3 A  348  GLY GLN GLN MET GLY ARG GLY SER GLU PHE THR MET ALA          
SEQRES   4 A  348  LEU ASP PRO GLN ALA LYS GLY LEU LEU ASP ALA MET ALA          
SEQRES   5 A  348  ALA ASN PRO ALA PRO ARG ILE ILE ASP LEU PRO VAL LYS          
SEQRES   6 A  348  GLU ALA ARG GLU MET TYR ARG GLY ILE ALA ALA GLN LEU          
SEQRES   7 A  348  ASP LEU GLN ASP LEU PRO ILE GLY LYS THR GLU ASP ARG          
SEQRES   8 A  348  LYS ILE PRO GLY PRO ALA GLY ASP ILE PRO VAL ARG ILE          
SEQRES   9 A  348  TYR THR PRO VAL ALA ALA GLY GLY ALA ALA LEU PRO VAL          
SEQRES  10 A  348  LEU VAL TYR PHE HIS GLY GLY GLY TRP VAL ILE GLY ASP          
SEQRES  11 A  348  LEU GLU THR HIS ASP ALA LEU CYS ARG SER PHE ALA ASN          
SEQRES  12 A  348  GLU ALA GLY CYS LYS VAL VAL ALA VAL ASP TYR ARG LEU          
SEQRES  13 A  348  ALA PRO GLU HIS ARG PHE PRO ALA ALA ALA GLU ASP CYS          
SEQRES  14 A  348  LEU ALA ALA VAL LYS TRP VAL GLU THR ASN ALA SER GLU          
SEQRES  15 A  348  ILE GLY VAL ASP ALA ASN ARG ILE ALA VAL ALA GLY ASP          
SEQRES  16 A  348  SER ALA GLY GLY ASN LEU ALA ALA VAL VAL SER GLN LEU          
SEQRES  17 A  348  ALA LEU ALA ALA LYS GLY PRO ARG ILE ALA PHE GLN LEU          
SEQRES  18 A  348  LEU ILE TYR PRO VAL THR ASP THR ASN VAL ASP THR ALA          
SEQRES  19 A  348  SER TYR ARG GLU ASN ALA SER GLY TYR PHE LEU GLU ARG          
SEQRES  20 A  348  ASP GLY MET ILE TRP PHE PHE ASP HIS TYR LEU ASN GLY          
SEQRES  21 A  348  ALA ASP ARG THR ASP PRO ARG VAL ALA PRO LEU ARG ALA          
SEQRES  22 A  348  ALA SER LEU ALA GLY LEU PRO ARG ALA TYR VAL ILE THR          
SEQRES  23 A  348  ALA GLY PHE ASP PRO LEU LYS ASP GLU GLY ARG ALA TYR          
SEQRES  24 A  348  ALA GLU ALA LEU LYS ALA ALA GLY VAL PRO THR GLU TYR          
SEQRES  25 A  348  VAL ASN TYR GLU GLY MET ILE HIS GLY PHE PHE ASN LEU          
SEQRES  26 A  348  GLN ALA ALA PHE ASP VAL SER ARG ASP ALA VAL LYS ALA          
SEQRES  27 A  348  ALA ALA LYS ALA LEU LYS GLU ALA LEU ALA                      
FORMUL   2  HOH   *197(H2 O)                                                    
HELIX    1 AA1 ASP A    4  ALA A   16  1                                  13    
HELIX    2 AA2 ARG A   21  LEU A   25  5                                   5    
HELIX    3 AA3 PRO A   26  ASP A   42  1                                  17    
HELIX    4 AA4 HIS A   97  GLY A  109  1                                  13    
HELIX    5 AA5 PRO A  126  ASN A  142  1                                  17    
HELIX    6 AA6 ASN A  142  GLY A  147  1                                   6    
HELIX    7 AA7 SER A  159  LYS A  176  1                                  18    
HELIX    8 AA8 THR A  196  ASN A  202  1                                   7    
HELIX    9 AA9 GLU A  209  LEU A  221  1                                  13    
HELIX   10 AB1 ALA A  232  ALA A  236  5                                   5    
HELIX   11 AB2 LEU A  255  ALA A  269  1                                  15    
HELIX   12 AB3 GLY A  284  LEU A  288  5                                   5    
HELIX   13 AB4 PHE A  292  LEU A  310  1                                  19    
SHEET    1 AA1 8 LYS A  50  ILE A  56  0                                        
SHEET    2 AA1 8 ILE A  63  THR A  69 -1  O  VAL A  65   N  ARG A  54           
SHEET    3 AA1 8 LYS A 111  VAL A 115 -1  O  ALA A 114   N  ARG A  66           
SHEET    4 AA1 8 LEU A  78  PHE A  84  1  N  LEU A  81   O  VAL A 113           
SHEET    5 AA1 8 VAL A 148  ASP A 158  1  O  ALA A 154   N  VAL A  82           
SHEET    6 AA1 8 PHE A 182  ILE A 186  1  O  LEU A 184   N  VAL A 155           
SHEET    7 AA1 8 ALA A 245  ALA A 250  1  O  TYR A 246   N  LEU A 185           
SHEET    8 AA1 8 THR A 273  TYR A 278  1  O  GLU A 274   N  VAL A 247           
CISPEP   1 ALA A  120    PRO A  121          0        -0.79                     
CISPEP   2 PHE A  125    PRO A  126          0         3.85                     
CISPEP   3 GLY A  177    PRO A  178          0        -0.80                     
CRYST1   85.496   85.496   98.665  90.00  90.00 120.00 P 31 2 1      6          
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      0.011696  0.006753  0.000000        0.00000                         
SCALE2      0.000000  0.013506  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010135        0.00000                         
TER    2345      ALA A 311                                                      
MASTER      393    0    0   13    8    0    0    6 2541    1    0   27          
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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