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Database: PDB
Entry: 4HKL
LinkDB: 4HKL
Original site: 4HKL 
HEADER    HYDROLASE                               15-OCT-12   4HKL              
TITLE     CRYSTAL STRUCTURES OF MUTANT ENDO-BETA-1,4-XYLANASE II COMPLEXED WITH 
TITLE    2 SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A)                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ENDO-1,4-BETA-XYLANASE 2;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: XYLANASE 2, 1,4-BETA-D-XYLAN XYLANOHYDROLASE 2;             
COMPND   5 EC: 3.2.1.8;                                                         
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: TRICHODERMA REESEI;                             
SOURCE   3 ORGANISM_TAXID: 51453;                                               
SOURCE   4 GENE: XYN2;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PJEXPRESS401                              
KEYWDS    XYLANASE II, XYLOHEXAOSE, XYLOTRIOSE, INDUCED FIT MECHANISM,          
KEYWDS   2 OXOCARBENIUM ION, HYDROLASE                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.LANGAN,Q.WAN,L.COATES,A.KOVALEVSKY                                  
REVDAT   4   24-JAN-18 4HKL    1       AUTHOR                                   
REVDAT   3   15-NOV-17 4HKL    1       REMARK                                   
REVDAT   2   12-FEB-14 4HKL    1       JRNL                                     
REVDAT   1   08-JAN-14 4HKL    0                                                
JRNL        AUTH   Q.WAN,Q.ZHANG,S.HAMILTON-BREHM,K.WEISS,M.MUSTYAKIMOV,        
JRNL        AUTH 2 L.COATES,P.LANGAN,D.GRAHAM,A.KOVALEVSKY                      
JRNL        TITL   X-RAY CRYSTALLOGRAPHIC STUDIES OF FAMILY 11 XYLANASE         
JRNL        TITL 2 MICHAELIS AND PRODUCT COMPLEXES: IMPLICATIONS FOR THE        
JRNL        TITL 3 CATALYTIC MECHANISM.                                         
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  70    11 2014              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   24419374                                                     
JRNL        DOI    10.1107/S1399004713023626                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8_1069                                      
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) : 1.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 15.00                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 81236                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.120                           
REMARK   3   R VALUE            (WORKING SET) : 0.119                           
REMARK   3   FREE R VALUE                     : 0.129                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4108                            
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 15.0094 -  3.3677    0.99     2862   148  0.1698 0.1581        
REMARK   3     2  3.3677 -  2.6780    1.00     2758   138  0.1235 0.1312        
REMARK   3     3  2.6780 -  2.3409    1.00     2725   142  0.1188 0.1202        
REMARK   3     4  2.3409 -  2.1275    1.00     2690   155  0.1064 0.1031        
REMARK   3     5  2.1275 -  1.9754    1.00     2689   152  0.0965 0.1095        
REMARK   3     6  1.9754 -  1.8592    1.00     2700   116  0.0992 0.1164        
REMARK   3     7  1.8592 -  1.7662    1.00     2681   142  0.0936 0.0961        
REMARK   3     8  1.7662 -  1.6894    1.00     2657   154  0.0953 0.1292        
REMARK   3     9  1.6894 -  1.6245    1.00     2651   153  0.0903 0.1109        
REMARK   3    10  1.6245 -  1.5685    1.00     2653   144  0.0819 0.0962        
REMARK   3    11  1.5685 -  1.5195    1.00     2656   149  0.0836 0.0975        
REMARK   3    12  1.5195 -  1.4761    1.00     2640   137  0.0848 0.1024        
REMARK   3    13  1.4761 -  1.4373    1.00     2681   138  0.0852 0.0943        
REMARK   3    14  1.4373 -  1.4022    1.00     2662   144  0.0853 0.1018        
REMARK   3    15  1.4022 -  1.3704    1.00     2609   150  0.0902 0.1121        
REMARK   3    16  1.3704 -  1.3412    1.00     2639   133  0.0952 0.1036        
REMARK   3    17  1.3412 -  1.3144    1.00     2668   153  0.0997 0.1305        
REMARK   3    18  1.3144 -  1.2896    1.00     2672   113  0.1037 0.1162        
REMARK   3    19  1.2896 -  1.2666    1.00     2641   137  0.1095 0.1298        
REMARK   3    20  1.2666 -  1.2451    1.00     2650   139  0.1232 0.1569        
REMARK   3    21  1.2451 -  1.2251    1.00     2643   146  0.1304 0.1521        
REMARK   3    22  1.2251 -  1.2062    1.00     2609   133  0.1339 0.1605        
REMARK   3    23  1.2062 -  1.1885    1.00     2674   136  0.1358 0.1668        
REMARK   3    24  1.1885 -  1.1718    1.00     2617   147  0.1429 0.1531        
REMARK   3    25  1.1718 -  1.1559    1.00     2607   141  0.1416 0.1673        
REMARK   3    26  1.1559 -  1.1409    1.00     2643   151  0.1624 0.1834        
REMARK   3    27  1.1409 -  1.1267    1.00     2622   132  0.1836 0.2026        
REMARK   3    28  1.1267 -  1.1131    0.99     2600   154  0.2059 0.2375        
REMARK   3    29  1.1131 -  1.1002    0.96     2529   131  0.2332 0.2591        
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)     : 0.080            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 10.430           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.84                          
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           1593                                  
REMARK   3   ANGLE     :  1.315           2195                                  
REMARK   3   CHIRALITY :  0.084            221                                  
REMARK   3   PLANARITY :  0.007            291                                  
REMARK   3   DIHEDRAL  : 12.539            558                                  
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 4HKL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-NOV-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000075582.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-JUN-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9793                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 81313                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 15.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 4.300                              
REMARK 200  R MERGE                    (I) : 0.05100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.4000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.12                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.62900                            
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.65                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.40                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15-20 % PEG 8,000, 0.2 M NAI, 0.1 M      
REMARK 280  MES, PH6.0 , PH 7.0, VAPOR DIFFUSION, TEMPERATURE 298K              
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       24.15350            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       34.85850            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.51600            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       34.85850            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.15350            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.51600            
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 300 REMARK: BIOLOGICAL UNIT IS THE SAME AS ASYM.                         
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 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   HG   SER A   139     HD1  HIS A   155              1.28            
REMARK 500   OD1  ASN A    57     O    HOH A   861              2.12            
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 170     -140.16   -101.35                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 500                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 502                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 503                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2DFB   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HK8   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HK9   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HKO   RELATED DB: PDB                                   
DBREF  4HKL A    2   190  UNP    P36217   XYN2_HYPJE      34    222             
SEQADV 4HKL HIS A   44  UNP  P36217    ASN    76 ENGINEERED MUTATION            
SEQRES   1 A  189  THR ILE GLN PRO GLY THR GLY TYR ASN ASN GLY TYR PHE          
SEQRES   2 A  189  TYR SER TYR TRP ASN ASP GLY HIS GLY GLY VAL THR TYR          
SEQRES   3 A  189  THR ASN GLY PRO GLY GLY GLN PHE SER VAL ASN TRP SER          
SEQRES   4 A  189  ASN SER GLY HIS PHE VAL GLY GLY LYS GLY TRP GLN PRO          
SEQRES   5 A  189  GLY THR LYS ASN LYS VAL ILE ASN PHE SER GLY SER TYR          
SEQRES   6 A  189  ASN PRO ASN GLY ASN SER TYR LEU SER VAL TYR GLY TRP          
SEQRES   7 A  189  SER ARG ASN PRO LEU ILE GLU TYR TYR ILE VAL GLU ASN          
SEQRES   8 A  189  PHE GLY THR TYR ASN PRO SER THR GLY ALA THR LYS LEU          
SEQRES   9 A  189  GLY GLU VAL THR SER ASP GLY SER VAL TYR ASP ILE TYR          
SEQRES  10 A  189  ARG THR GLN ARG VAL ASN GLN PRO SER ILE ILE GLY THR          
SEQRES  11 A  189  ALA THR PHE TYR GLN TYR TRP SER VAL ARG ARG ASN HIS          
SEQRES  12 A  189  ARG SER SER GLY SER VAL ASN THR ALA ASN HIS PHE ASN          
SEQRES  13 A  189  ALA TRP ALA GLN GLN GLY LEU THR LEU GLY THR MET ASP          
SEQRES  14 A  189  TYR GLN ILE VAL ALA VAL GLU GLY TYR PHE SER SER GLY          
SEQRES  15 A  189  SER ALA SER ILE THR VAL SER                                  
HET    IOD  A 500       1                                                       
HET    IOD  A 501       1                                                       
HET    IOD  A 502       1                                                       
HET    IOD  A 503       1                                                       
HETNAM     IOD IODIDE ION                                                       
FORMUL   2  IOD    4(I 1-)                                                      
FORMUL   6  HOH   *261(H2 O)                                                    
HELIX    1   1 THR A  152  GLN A  162  1                                  11    
SHEET    1   A 9 GLY A   6  ASN A  10  0                                        
SHEET    2   A 9 TYR A  13  ASN A  19 -1  O  TYR A  13   N  ASN A  10           
SHEET    3   A 9 HIS A  44  TRP A  51 -1  O  GLY A  50   N  PHE A  14           
SHEET    4   A 9 THR A 168  TYR A 179 -1  O  GLN A 172   N  TRP A  51           
SHEET    5   A 9 SER A  72  ARG A  81 -1  N  TYR A  77   O  ILE A 173           
SHEET    6   A 9 ILE A  85  PHE A  93 -1  O  TYR A  87   N  GLY A  78           
SHEET    7   A 9 ALA A 132  ARG A 141  1  O  SER A 139   N  VAL A  90           
SHEET    8   A 9 SER A 113  GLN A 125 -1  N  ARG A 122   O  PHE A 134           
SHEET    9   A 9 THR A 103  SER A 110 -1  N  LEU A 105   O  ILE A 117           
SHEET    1   B 5 VAL A  25  ASN A  29  0                                        
SHEET    2   B 5 GLN A  34  TRP A  39 -1  O  ASN A  38   N  THR A  26           
SHEET    3   B 5 SER A 182  SER A 190 -1  O  GLY A 183   N  TRP A  39           
SHEET    4   B 5 VAL A  59  ASN A  69 -1  N  ASN A  69   O  SER A 182           
SHEET    5   B 5 GLY A 148  ASN A 151 -1  O  VAL A 150   N  ILE A  60           
CISPEP   1 GLN A   52    PRO A   53          0         0.06                     
CISPEP   2 ASN A   82    PRO A   83          0         7.45                     
SITE     1 AC1  2 ASN A  82  SER A 146                                          
SITE     1 AC2  2 ARG A 119  THR A 120                                          
SITE     1 AC3  2 MET A 169  HOH A 692                                          
SITE     1 AC4  2 VAL A 123  GLN A 125                                          
CRYST1   48.307   59.032   69.717  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      0.020701  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016940  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014344        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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