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Database: PDB
Entry: 4KT3
LinkDB: 4KT3
Original site: 4KT3 
HEADER    HYDROLASE                               19-MAY-13   4KT3              
TITLE     STRUCTURE OF A TYPE VI SECRETION SYSTEM EFFECTOR-IMMUNITY COMPLEX FROM
TITLE    2 PSEUDOMONAS PROTEGENS                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UNCHARACTERIZED PROTEIN;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: PUTATIVE LIPOPROTEIN;                                      
COMPND   7 CHAIN: B;                                                            
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PROTEGENS;                          
SOURCE   3 ORGANISM_TAXID: 220664;                                              
SOURCE   4 STRAIN: STRAIN PF-5 / ATCC BAA-477;                                  
SOURCE   5 GENE: PFL_3037;                                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: PSEUDOMONAS PROTEGENS;                          
SOURCE  10 ORGANISM_TAXID: 220664;                                              
SOURCE  11 STRAIN: STRAIN PF-5 / ATCC BAA-477;                                  
SOURCE  12 GENE: PFL_3036;                                                      
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    GLYCOSIDE HYDROLASE, HYDROLASE, PFL_3036                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.C.WHITNEY,S.CHOU,T.E.GARDINER,J.D.MOUGOUS                           
REVDAT   3   09-OCT-13 4KT3    1       JRNL                                     
REVDAT   2   28-AUG-13 4KT3    1       JRNL                                     
REVDAT   1   31-JUL-13 4KT3    0                                                
JRNL        AUTH   J.C.WHITNEY,S.CHOU,A.B.RUSSELL,J.BIBOY,T.E.GARDINER,         
JRNL        AUTH 2 M.A.FERRIN,M.BRITTNACHER,W.VOLLMER,J.D.MOUGOUS               
JRNL        TITL   IDENTIFICATION, STRUCTURE, AND FUNCTION OF A NOVEL TYPE VI   
JRNL        TITL 2 SECRETION PEPTIDOGLYCAN GLYCOSIDE HYDROLASE                  
JRNL        TITL 3 EFFECTOR-IMMUNITY PAIR.                                      
JRNL        REF    J.BIOL.CHEM.                  V. 288 26616 2013              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   23878199                                                     
JRNL        DOI    10.1074/JBC.M113.488320                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.44 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.1_1168)                   
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 : MLHL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.44                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.23                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 51653                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.150                           
REMARK   3   R VALUE            (WORKING SET) : 0.149                           
REMARK   3   FREE R VALUE                     : 0.175                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1961                            
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 43.2461 -  3.4610    0.99     3797   150  0.1583 0.1571        
REMARK   3     2  3.4610 -  2.7472    1.00     3680   147  0.1551 0.1708        
REMARK   3     3  2.7472 -  2.4000    1.00     3639   144  0.1428 0.1704        
REMARK   3     4  2.4000 -  2.1805    1.00     3632   143  0.1394 0.1721        
REMARK   3     5  2.1805 -  2.0243    1.00     3588   144  0.1346 0.1768        
REMARK   3     6  2.0243 -  1.9049    1.00     3599   138  0.1360 0.1730        
REMARK   3     7  1.9049 -  1.8095    0.99     3562   138  0.1345 0.1748        
REMARK   3     8  1.8095 -  1.7307    0.99     3528   149  0.1312 0.1841        
REMARK   3     9  1.7307 -  1.6641    0.99     3510   139  0.1353 0.1869        
REMARK   3    10  1.6641 -  1.6067    0.98     3506   131  0.1341 0.1924        
REMARK   3    11  1.6067 -  1.5564    0.97     3505   145  0.1439 0.2087        
REMARK   3    12  1.5564 -  1.5119    0.96     3417   121  0.1625 0.2137        
REMARK   3    13  1.5119 -  1.4721    0.96     3420   155  0.1867 0.2464        
REMARK   3    14  1.4721 -  1.4362    0.93     3309   117  0.2201 0.2593        
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)     : 0.130            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.670           
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      :  0.007           2043                                  
REMARK   3   ANGLE     :  1.105           2763                                  
REMARK   3   CHIRALITY :  0.070            302                                  
REMARK   3   PLANARITY :  0.005            370                                  
REMARK   3   DIHEDRAL  : 11.858            731                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 4KT3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-MAY-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB079760.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-JAN-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.3                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.976                              
REMARK 200  MONOCHROMATOR                  : KHOZU DOUBLE FLAT CRYSTAL          
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52547                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.436                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 59.310                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.44                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.47                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
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  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: PHENIX AUTOSOL                                        
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.18                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.06                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS-HCL PH 8.5, 0.2 M CALCIUM     
REMARK 280  CHLORIDE, 30% (W/V) PEG4000, VAPOR DIFFUSION, SITTING DROP,         
REMARK 280  TEMPERATURE 297K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       20.05600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       43.22650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       40.75750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.22650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.05600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       40.75750            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2470 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11280 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     MSE A     1                                                      
REMARK 465     GLY A     2                                                      
REMARK 465     PRO A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     LEU A     5                                                      
REMARK 465     LEU A     6                                                      
REMARK 465     TYR A     7                                                      
REMARK 465     ASN A     8                                                      
REMARK 465     HIS A     9                                                      
REMARK 465     ALA A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     LYS A    12                                                      
REMARK 465     THR A    13                                                      
REMARK 465     ALA A    14                                                      
REMARK 465     VAL A    15                                                      
REMARK 465     ASN A    16                                                      
REMARK 465     GLY A    17                                                      
REMARK 465     ILE A    18                                                      
REMARK 465     ASP A    19                                                      
REMARK 465     ARG A    20                                                      
REMARK 465     SER A    21                                                      
REMARK 465     THR A    22                                                      
REMARK 465     GLU A    23                                                      
REMARK 465     GLY A    24                                                      
REMARK 465     THR A    25                                                      
REMARK 465     ASN A    26                                                      
REMARK 465     VAL A    27                                                      
REMARK 465     SER A    28                                                      
REMARK 465     LEU A   101                                                      
REMARK 465     GLY A   102                                                      
REMARK 465     ASN A   103                                                      
REMARK 465     ALA A   104                                                      
REMARK 465     ALA A   152                                                      
REMARK 465     LYS A   153                                                      
REMARK 465     THR A   154                                                      
REMARK 465     GLY A   155                                                      
REMARK 465     GLY B    20                                                      
REMARK 465     SER B    21                                                      
REMARK 465     HIS B    22                                                      
REMARK 465     MSE B    23                                                      
REMARK 465     ALA B    24                                                      
REMARK 465     THR B    25                                                      
REMARK 465     ASP B    26                                                      
REMARK 465     GLN B   155                                                      
REMARK 465     GLN B   156                                                      
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     ARG A  30    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A  54    CG   CD   OE1  NE2                                  
REMARK 470     SER A 105    OG                                                  
REMARK 470     GLN A 115    CG   CD   OE1  NE2                                  
REMARK 470     ASN A 151    CG   OD1  ND2                                       
REMARK 470     ARG A 157    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN B  29    CG   CD   OE1  NE2                                  
REMARK 470     ARG B  32    CD   NE   CZ   NH1  NH2                             
REMARK 470     LYS B  34    CD   CE   NZ                                        
REMARK 470     GLU B  41    CD   OE1  OE2                                       
REMARK 470     LYS B  52    CG   CD   CE   NZ                                   
REMARK 470     ASP B  55    CG   OD1  OD2                                       
REMARK 470     GLN B  57    CG   CD   OE1  NE2                                  
REMARK 470     GLN B  59    CG   CD   OE1  NE2                                  
REMARK 470     ARG B  60    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS B  92    CD   CE   NZ                                        
REMARK 470     LYS B 118    CG   CD   CE   NZ                                   
REMARK 470     GLU B 124    CG   CD   OE1  OE2                                  
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  HH11  ARG A   130     O    HOH A   371              1.44            
REMARK 500   OE1  GLN B    54     O    HOH B   273              2.01            
REMARK 500   O    HOH A   256     O    HOH B   336              2.03            
REMARK 500   O    HOH A   291     O    HOH A   342              2.07            
REMARK 500   O    HOH B   344     O    HOH B   347              2.09            
REMARK 500   O    PRO B    91     O    HOH B   207              2.13            
REMARK 500   O    HOH A   301     O    HOH A   332              2.15            
REMARK 500   O    HOH B   346     O    HOH B   353              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   CB   ASN A   151     O    HOH B   283     1655     2.02            
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 B  55     -108.12     64.97                                   
REMARK 500    TYR B  56      -19.71     80.25                                   
REMARK 500    GLN B  57       43.37     73.28                                   
REMARK 500    GLN B  59       65.63   -110.76                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  4KT3 A    1   177  UNP    Q4KC90   Q4KC90_PSEF5     1    177             
DBREF  4KT3 B   24   156  UNP    Q4KC91   Q4KC91_PSEF5    24    156             
SEQADV 4KT3 GLY B   20  UNP  Q4KC91              EXPRESSION TAG                 
SEQADV 4KT3 SER B   21  UNP  Q4KC91              EXPRESSION TAG                 
SEQADV 4KT3 HIS B   22  UNP  Q4KC91              EXPRESSION TAG                 
SEQADV 4KT3 MSE B   23  UNP  Q4KC91              EXPRESSION TAG                 
SEQRES   1 A  177  MSE GLY PRO GLY LEU LEU TYR ASN HIS ALA ALA LYS THR          
SEQRES   2 A  177  ALA VAL ASN GLY ILE ASP ARG SER THR GLU GLY THR ASN          
SEQRES   3 A  177  VAL SER ALA ARG LEU CYS ASN ASN ILE SER ALA VAL THR          
SEQRES   4 A  177  PHE VAL SER LYS TYR LYS ALA VAL CYS GLN PRO ILE ALA          
SEQRES   5 A  177  ASP GLN LEU ASP LEU PRO VAL GLU ASN LEU LEU GLY LEU          
SEQRES   6 A  177  ALA ALA GLN GLU SER GLN TYR GLY THR GLY ARG ILE ALA          
SEQRES   7 A  177  ARG GLU LEU ASN ASN TYR PHE SER MSE HIS ALA PRO ALA          
SEQRES   8 A  177  PRO LEU GLN ILE GLY ALA GLU ALA PRO LEU GLY ASN ALA          
SEQRES   9 A  177  SER ILE LYS VAL ALA LYS PHE ASP SER PHE GLN LYS SER          
SEQRES  10 A  177  ALA GLN SER PHE ALA SER SER PHE GLY THR ALA VAL ARG          
SEQRES  11 A  177  GLY GLN ARG ASP PRO MSE ALA PHE ALA GLN ALA LEU VAL          
SEQRES  12 A  177  ARG SER GLY TYR ASN THR GLY ASN ALA LYS THR GLY GLY          
SEQRES  13 A  177  ARG ASP GLY PHE ALA ARG TYR LEU ALA ASP ILE ILE ILE          
SEQRES  14 A  177  ALA VAL ARG GLY ARG MSE ALA CYS                              
SEQRES   1 B  137  GLY SER HIS MSE ALA THR ASP SER LEU GLN PRO ALA ARG          
SEQRES   2 B  137  ILE LYS ASP SER GLY LEU THR ARG GLU GLN ALA GLU GLN          
SEQRES   3 B  137  VAL LEU ARG VAL ALA LEU LYS HIS GLN ASP TYR GLN LEU          
SEQRES   4 B  137  GLN ARG PRO GLY VAL PHE ILE ASP GLY ASP LEU GLN ASP          
SEQRES   5 B  137  GLU ASN GLY LYS PRO PRO HIS PRO GLY TYR TYR ASP PHE          
SEQRES   6 B  137  SER LEU GLY TYR ASN ASP PRO LYS ALA GLY ALA THR GLU          
SEQRES   7 B  137  TYR TRP GLY LEU PHE SER VAL SER LEU ASN THR GLY ASP          
SEQRES   8 B  137  THR TRP GLU ILE ASN SER CYS LYS ARG LEU ASP GLY ALA          
SEQRES   9 B  137  GLU LEU ARG ALA LEU GLN ARG ARG VAL MSE ALA ARG THR          
SEQRES  10 B  137  GLY LYS SER LEU ALA ASP GLU LYS SER GLN ARG GLU GLY          
SEQRES  11 B  137  LEU GLY CYS GLU ASP GLN GLN                                  
MODRES 4KT3 MSE A   87  MET  SELENOMETHIONINE                                   
MODRES 4KT3 MSE A  136  MET  SELENOMETHIONINE                                   
MODRES 4KT3 MSE A  175  MET  SELENOMETHIONINE                                   
MODRES 4KT3 MSE B  133  MET  SELENOMETHIONINE                                   
HET    MSE  A  87      17                                                       
HET    MSE  A 136      17                                                       
HET    MSE  A 175      17                                                       
HET    MSE  B 133      17                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
FORMUL   1  MSE    4(C5 H11 N O2 SE)                                            
FORMUL   3  HOH   *353(H2 O)                                                    
HELIX    1   1 ALA A   29  ASN A   33  5                                   5    
HELIX    2   2 ASN A   34  LEU A   55  1                                  22    
HELIX    3   3 PRO A   58  GLN A   71  1                                  14    
HELIX    4   4 GLY A   75  ASN A   82  1                                   8    
HELIX    5   5 SER A  113  ARG A  130  1                                  18    
HELIX    6   6 ASP A  134  SER A  145  1                                  12    
HELIX    7   7 GLY A  159  MSE A  175  1                                  17    
HELIX    8   8 GLN B   29  ILE B   33  5                                   5    
HELIX    9   9 THR B   39  GLN B   54  1                                  16    
HELIX   10  10 GLY B  122  GLY B  137  1                                  16    
HELIX   11  11 LEU B  140  ASP B  142  5                                   3    
HELIX   12  12 GLU B  143  GLY B  149  1                                   7    
SHEET    1   A 2 GLY A  96  GLU A  98  0                                        
SHEET    2   A 2 VAL A 108  LYS A 110 -1  O  VAL A 108   N  GLU A  98           
SHEET    1   B 5 VAL B  63  ASP B  66  0                                        
SHEET    2   B 5 TYR B  81  TYR B  88 -1  O  SER B  85   N  ASP B  66           
SHEET    3   B 5 GLU B  97  SER B 105 -1  O  PHE B 102   N  PHE B  84           
SHEET    4   B 5 THR B 111  GLU B 113 -1  O  TRP B 112   N  SER B 103           
SHEET    5   B 5 LYS B 118  ARG B 119 -1  O  LYS B 118   N  GLU B 113           
SSBOND   1 CYS A   32    CYS A  177                          1555   1555  2.05  
SSBOND   2 CYS B  117    CYS B  152                          1555   1555  2.06  
LINK         C   SER A  86                 N   MSE A  87     1555   1555  1.33  
LINK         C   MSE A  87                 N   HIS A  88     1555   1555  1.33  
LINK         C   PRO A 135                 N   MSE A 136     1555   1555  1.33  
LINK         C   MSE A 136                 N   ALA A 137     1555   1555  1.33  
LINK         C   ARG A 174                 N   MSE A 175     1555   1555  1.33  
LINK         C   MSE A 175                 N   ALA A 176     1555   1555  1.33  
LINK         C   VAL B 132                 N   MSE B 133     1555   1555  1.33  
LINK         C   MSE B 133                 N   ALA B 134     1555   1555  1.33  
CISPEP   1 ALA A   89    PRO A   90          0         0.45                     
CRYST1   40.112   81.515   86.453  90.00  90.00  90.00 P 21 21 21    4          
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      0.024930  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012268  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011567        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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