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Database: PDB
Entry: 5EJ3
LinkDB: 5EJ3
Original site: 5EJ3 
HEADER    HYDROLASE                               01-NOV-15   5EJ3              
TITLE     CRYSTAL STRUCTURE OF XLNB2                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ENDO-1,4-BETA-XYLANASE B;                                  
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 1-234;                                        
COMPND   5 SYNONYM: XYLANASE B,1,4-BETA-D-XYLAN XYLANOHYDROLASE B;              
COMPND   6 EC: 3.2.1.8;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOMYCES LIVIDANS;                          
SOURCE   3 ORGANISM_TAXID: 1916;                                                
SOURCE   4 GENE: XLNB;                                                          
SOURCE   5 EXPRESSION_SYSTEM: STREPTOMYCES LIVIDANS;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 1916                                        
KEYWDS    XYLANASE B2, XYLAN, BETA-JELLY ROLL DOMAIN, BETA-GLYCOSIDASE,         
KEYWDS   2 HYDROLASE                                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.-F.COUTURE                                                          
REVDAT   1   07-SEP-16 5EJ3    0                                                
JRNL        AUTH   D.GAGNE,C.NARAYANAN,N.NGUYEN-THI,L.D.ROUX,D.N.BERNARD,       
JRNL        AUTH 2 J.S.BRUNZELLE,J.F.COUTURE,P.K.AGARWAL,N.DOUCET               
JRNL        TITL   LIGAND BINDING ENHANCES MILLISECOND CONFORMATIONAL EXCHANGE  
JRNL        TITL 2 IN XYLANASE B2 FROM STREPTOMYCES LIVIDANS.                   
JRNL        REF    BIOCHEMISTRY                  V.  55  4184 2016              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   27387012                                                     
JRNL        DOI    10.1021/ACS.BIOCHEM.6B00130                                  
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.31 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
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) : 1.31                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.75                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 81872                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.131                           
REMARK   3   R VALUE            (WORKING SET) : 0.130                           
REMARK   3   FREE R VALUE                     : 0.167                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.780                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3914                            
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 46.7785 -  3.9896    0.97     2836   170  0.1322 0.1544        
REMARK   3     2  3.9896 -  3.1669    0.97     2807   142  0.1190 0.1312        
REMARK   3     3  3.1669 -  2.7666    0.98     2819   142  0.1304 0.1650        
REMARK   3     4  2.7666 -  2.5137    0.98     2831   136  0.1409 0.1728        
REMARK   3     5  2.5137 -  2.3335    0.98     2807   148  0.1355 0.1731        
REMARK   3     6  2.3335 -  2.1959    0.98     2828   159  0.1215 0.1507        
REMARK   3     7  2.1959 -  2.0860    0.98     2824   108  0.1156 0.1342        
REMARK   3     8  2.0860 -  1.9952    0.98     2803   133  0.1184 0.1542        
REMARK   3     9  1.9952 -  1.9183    0.98     2805   137  0.1142 0.1524        
REMARK   3    10  1.9183 -  1.8521    0.98     2852   117  0.1135 0.1890        
REMARK   3    11  1.8521 -  1.7942    0.99     2808   132  0.1161 0.1640        
REMARK   3    12  1.7942 -  1.7429    0.97     2805   134  0.1188 0.1658        
REMARK   3    13  1.7429 -  1.6971    0.98     2814   132  0.1207 0.1935        
REMARK   3    14  1.6971 -  1.6557    0.98     2793   136  0.1209 0.1550        
REMARK   3    15  1.6557 -  1.6180    0.97     2795   134  0.1217 0.1932        
REMARK   3    16  1.6180 -  1.5836    0.99     2783   133  0.1198 0.1839        
REMARK   3    17  1.5836 -  1.5519    0.96     2763   155  0.1185 0.1602        
REMARK   3    18  1.5519 -  1.5226    0.98     2764   143  0.1233 0.1672        
REMARK   3    19  1.5226 -  1.4954    0.96     2792   119  0.1321 0.1819        
REMARK   3    20  1.4954 -  1.4701    0.98     2775   145  0.1412 0.2072        
REMARK   3    21  1.4701 -  1.4464    0.96     2735   140  0.1506 0.2160        
REMARK   3    22  1.4464 -  1.4241    0.97     2736   141  0.1494 0.1937        
REMARK   3    23  1.4241 -  1.4032    0.96     2727   176  0.1562 0.2105        
REMARK   3    24  1.4032 -  1.3834    0.96     2765   133  0.1579 0.2273        
REMARK   3    25  1.3834 -  1.3647    0.97     2708   147  0.1725 0.2212        
REMARK   3    26  1.3647 -  1.3470    0.96     2783   128  0.1770 0.2277        
REMARK   3    27  1.3470 -  1.3301    0.96     2692   137  0.1908 0.2535        
REMARK   3    28  1.3301 -  1.3141    0.95     2708   157  0.1923 0.2432        
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)     : 0.110            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.620           
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      :  0.014           3160                                  
REMARK   3   ANGLE     :  1.423           4335                                  
REMARK   3   CHIRALITY :  0.078            443                                  
REMARK   3   PLANARITY :  0.010            564                                  
REMARK   3   DIHEDRAL  : 11.003           1117                                  
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 5EJ3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-NOV-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000215012.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-MAY-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 81872                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.310                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 46.749                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 4.200                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
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: NULL                         
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   (%): 30.02                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.76                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M ZINC ACETATE DEHYDRATE, 0.1 M      
REMARK 280  SODIUM ACETATE PH 4.5 AND 10 % W/V PEG 3000, VAPOR DIFFUSION,       
REMARK 280  SITTING DROP, TEMPERATURE 293K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       33.47050            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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     MET A   -40                                                      
REMARK 465     HIS A   -39                                                      
REMARK 465     LEU A   -38                                                      
REMARK 465     LEU A   -37                                                      
REMARK 465     VAL A   -36                                                      
REMARK 465     GLN A   -35                                                      
REMARK 465     PRO A   -34                                                      
REMARK 465     ARG A   -33                                                      
REMARK 465     ARG A   -32                                                      
REMARK 465     ARG A   -31                                                      
REMARK 465     ARG A   -30                                                      
REMARK 465     ARG A   -29                                                      
REMARK 465     GLY A   -28                                                      
REMARK 465     PRO A   -27                                                      
REMARK 465     VAL A   -26                                                      
REMARK 465     THR A   -25                                                      
REMARK 465     LEU A   -24                                                      
REMARK 465     LEU A   -23                                                      
REMARK 465     VAL A   -22                                                      
REMARK 465     ARG A   -21                                                      
REMARK 465     SER A   -20                                                      
REMARK 465     ALA A   -19                                                      
REMARK 465     TRP A   -18                                                      
REMARK 465     ALA A   -17                                                      
REMARK 465     VAL A   -16                                                      
REMARK 465     ALA A   -15                                                      
REMARK 465     LEU A   -14                                                      
REMARK 465     ALA A   -13                                                      
REMARK 465     ALA A   -12                                                      
REMARK 465     LEU A   -11                                                      
REMARK 465     ALA A   -10                                                      
REMARK 465     ALA A    -9                                                      
REMARK 465     LEU A    -8                                                      
REMARK 465     MET A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     PRO A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     THR A    -3                                                      
REMARK 465     ALA A    -2                                                      
REMARK 465     GLN A    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     THR A   192                                                      
REMARK 465     GLY A   193                                                      
REMARK 465     MET B   -40                                                      
REMARK 465     HIS B   -39                                                      
REMARK 465     LEU B   -38                                                      
REMARK 465     LEU B   -37                                                      
REMARK 465     VAL B   -36                                                      
REMARK 465     GLN B   -35                                                      
REMARK 465     PRO B   -34                                                      
REMARK 465     ARG B   -33                                                      
REMARK 465     ARG B   -32                                                      
REMARK 465     ARG B   -31                                                      
REMARK 465     ARG B   -30                                                      
REMARK 465     ARG B   -29                                                      
REMARK 465     GLY B   -28                                                      
REMARK 465     PRO B   -27                                                      
REMARK 465     VAL B   -26                                                      
REMARK 465     THR B   -25                                                      
REMARK 465     LEU B   -24                                                      
REMARK 465     LEU B   -23                                                      
REMARK 465     VAL B   -22                                                      
REMARK 465     ARG B   -21                                                      
REMARK 465     SER B   -20                                                      
REMARK 465     ALA B   -19                                                      
REMARK 465     TRP B   -18                                                      
REMARK 465     ALA B   -17                                                      
REMARK 465     VAL B   -16                                                      
REMARK 465     ALA B   -15                                                      
REMARK 465     LEU B   -14                                                      
REMARK 465     ALA B   -13                                                      
REMARK 465     ALA B   -12                                                      
REMARK 465     LEU B   -11                                                      
REMARK 465     ALA B   -10                                                      
REMARK 465     ALA B    -9                                                      
REMARK 465     LEU B    -8                                                      
REMARK 465     MET B    -7                                                      
REMARK 465     LEU B    -6                                                      
REMARK 465     PRO B    -5                                                      
REMARK 465     GLY B    -4                                                      
REMARK 465     THR B    -3                                                      
REMARK 465     ALA B    -2                                                      
REMARK 465     GLN B    -1                                                      
REMARK 465     ALA B     0                                                      
REMARK 465     THR B   192                                                      
REMARK 465     GLY B   193                                                      
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     MET A  31    O                                                   
REMARK 470     ARG B  42    CG   CD   NE   CZ   NH1  NH2                        
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   O    HOH A   267     O    HOH A   273              1.84            
REMARK 500   O    HOH B   276     O    HOH B   320              1.87            
REMARK 500   O    HOH A   246     O    HOH A   400              1.91            
REMARK 500   O    HOH B   319     O    HOH B   374              1.92            
REMARK 500   O    HOH B   236     O    HOH B   374              1.93            
REMARK 500   O    HOH A   393     O    HOH A   402              1.97            
REMARK 500   O    HOH B   311     O    HOH B   345              1.98            
REMARK 500   O    HOH A   371     O    HOH A   415              1.99            
REMARK 500   O    HOH A   410     O    HOH A   422              2.00            
REMARK 500   O    HOH A   288     O    HOH A   392              2.00            
REMARK 500   O    HOH B   201     O    HOH B   364              2.01            
REMARK 500   O    HOH B   263     O    HOH B   350              2.04            
REMARK 500   O    HOH A   215     O    HOH A   383              2.05            
REMARK 500   OD2  ASP A   134     O    HOH A   201              2.06            
REMARK 500   O    HOH A   201     O    HOH A   371              2.07            
REMARK 500   OE2  GLU B   177     O    HOH B   201              2.09            
REMARK 500   OE2  GLU B    87     O    HOH B   202              2.10            
REMARK 500   OE1  GLU B     9     OH   TYR B    16              2.12            
REMARK 500   O    HOH A   226     O    HOH A   383              2.14            
REMARK 500   O    HOH B   202     O    HOH B   364              2.14            
REMARK 500   O    HOH A   372     O    HOH A   418              2.15            
REMARK 500   O    HOH B   374     O    HOH B   385              2.17            
REMARK 500   O    HOH A   364     O    HOH A   410              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   N    ASP A     1     O    HOH A   201     1655     1.85            
REMARK 500   OD1  ASP A     1     O    HOH A   201     1655     1.86            
REMARK 500   O    HOH A   333     O    HOH A   371     1655     1.95            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 144   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ASN B 167         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 422        DISTANCE =  6.11 ANGSTROMS                       
REMARK 525    HOH A 423        DISTANCE =  6.16 ANGSTROMS                       
DBREF  5EJ3 A  -40   193  UNP    P26515   XYNB_STRLI       1    234             
DBREF  5EJ3 B  -40   193  UNP    P26515   XYNB_STRLI       1    234             
SEQADV 5EJ3 HIS A  -39  UNP  P26515    ASN     2 CONFLICT                       
SEQADV 5EJ3 HIS B  -39  UNP  P26515    ASN     2 CONFLICT                       
SEQRES   1 A  234  MET HIS LEU LEU VAL GLN PRO ARG ARG ARG ARG ARG GLY          
SEQRES   2 A  234  PRO VAL THR LEU LEU VAL ARG SER ALA TRP ALA VAL ALA          
SEQRES   3 A  234  LEU ALA ALA LEU ALA ALA LEU MET LEU PRO GLY THR ALA          
SEQRES   4 A  234  GLN ALA ASP THR VAL VAL THR THR ASN GLN GLU GLY THR          
SEQRES   5 A  234  ASN ASN GLY TYR TYR TYR SER PHE TRP THR ASP SER GLN          
SEQRES   6 A  234  GLY THR VAL SER MET ASN MET GLY SER GLY GLY GLN TYR          
SEQRES   7 A  234  SER THR SER TRP ARG ASN THR GLY ASN PHE VAL ALA GLY          
SEQRES   8 A  234  LYS GLY TRP ALA ASN GLY GLY ARG ARG THR VAL GLN TYR          
SEQRES   9 A  234  SER GLY SER PHE ASN PRO SER GLY ASN ALA TYR LEU ALA          
SEQRES  10 A  234  LEU TYR GLY TRP THR SER ASN PRO LEU VAL GLU TYR TYR          
SEQRES  11 A  234  ILE VAL ASP ASN TRP GLY THR TYR ARG PRO THR GLY GLU          
SEQRES  12 A  234  TYR LYS GLY THR VAL THR SER ASP GLY GLY THR TYR ASP          
SEQRES  13 A  234  ILE TYR LYS THR THR ARG VAL ASN LYS PRO SER VAL GLU          
SEQRES  14 A  234  GLY THR ARG THR PHE ASP GLN TYR TRP SER VAL ARG GLN          
SEQRES  15 A  234  SER LYS ARG THR GLY GLY THR ILE THR THR GLY ASN HIS          
SEQRES  16 A  234  PHE ASP ALA TRP ALA ARG ALA GLY MET PRO LEU GLY ASN          
SEQRES  17 A  234  PHE SER TYR TYR MET ILE MET ALA THR GLU GLY TYR GLN          
SEQRES  18 A  234  SER SER GLY SER SER SER ILE ASN VAL GLY GLY THR GLY          
SEQRES   1 B  234  MET HIS LEU LEU VAL GLN PRO ARG ARG ARG ARG ARG GLY          
SEQRES   2 B  234  PRO VAL THR LEU LEU VAL ARG SER ALA TRP ALA VAL ALA          
SEQRES   3 B  234  LEU ALA ALA LEU ALA ALA LEU MET LEU PRO GLY THR ALA          
SEQRES   4 B  234  GLN ALA ASP THR VAL VAL THR THR ASN GLN GLU GLY THR          
SEQRES   5 B  234  ASN ASN GLY TYR TYR TYR SER PHE TRP THR ASP SER GLN          
SEQRES   6 B  234  GLY THR VAL SER MET ASN MET GLY SER GLY GLY GLN TYR          
SEQRES   7 B  234  SER THR SER TRP ARG ASN THR GLY ASN PHE VAL ALA GLY          
SEQRES   8 B  234  LYS GLY TRP ALA ASN GLY GLY ARG ARG THR VAL GLN TYR          
SEQRES   9 B  234  SER GLY SER PHE ASN PRO SER GLY ASN ALA TYR LEU ALA          
SEQRES  10 B  234  LEU TYR GLY TRP THR SER ASN PRO LEU VAL GLU TYR TYR          
SEQRES  11 B  234  ILE VAL ASP ASN TRP GLY THR TYR ARG PRO THR GLY GLU          
SEQRES  12 B  234  TYR LYS GLY THR VAL THR SER ASP GLY GLY THR TYR ASP          
SEQRES  13 B  234  ILE TYR LYS THR THR ARG VAL ASN LYS PRO SER VAL GLU          
SEQRES  14 B  234  GLY THR ARG THR PHE ASP GLN TYR TRP SER VAL ARG GLN          
SEQRES  15 B  234  SER LYS ARG THR GLY GLY THR ILE THR THR GLY ASN HIS          
SEQRES  16 B  234  PHE ASP ALA TRP ALA ARG ALA GLY MET PRO LEU GLY ASN          
SEQRES  17 B  234  PHE SER TYR TYR MET ILE MET ALA THR GLU GLY TYR GLN          
SEQRES  18 B  234  SER SER GLY SER SER SER ILE ASN VAL GLY GLY THR GLY          
FORMUL   3  HOH   *410(H2 O)                                                    
HELIX    1 AA1 THR A  151  ALA A  161  1                                  11    
HELIX    2 AA2 THR B  151  ALA B  161  1                                  11    
SHEET    1 AA1 9 VAL A   3  VAL A   4  0                                        
SHEET    2 AA1 9 VAL A  27  ASN A  30 -1  O  MET A  29   N  VAL A   4           
SHEET    3 AA1 9 GLN A  36  TRP A  41 -1  O  SER A  38   N  ASN A  30           
SHEET    4 AA1 9 MET A 172  GLY A 190 -1  O  ILE A 187   N  TYR A  37           
SHEET    5 AA1 9 THR A  60  THR A  81 -1  N  GLN A  62   O  GLY A 190           
SHEET    6 AA1 9 VAL A  86  TRP A  94 -1  O  TYR A  88   N  GLY A  79           
SHEET    7 AA1 9 ARG A 131  ARG A 140  1  O  SER A 138   N  VAL A  91           
SHEET    8 AA1 9 GLY A 112  LYS A 124 -1  N  ARG A 121   O  PHE A 133           
SHEET    9 AA1 9 GLU A 102  SER A 109 -1  N  GLY A 105   O  ILE A 116           
SHEET    1 AA2 6 GLN A   8  ASN A  12  0                                        
SHEET    2 AA2 6 TYR A  15  THR A  21 -1  O  TYR A  15   N  ASN A  12           
SHEET    3 AA2 6 ASN A  46  TRP A  53 -1  O  GLY A  52   N  TYR A  16           
SHEET    4 AA2 6 MET A 172  GLY A 190 -1  O  MET A 172   N  TRP A  53           
SHEET    5 AA2 6 THR A  60  THR A  81 -1  N  GLN A  62   O  GLY A 190           
SHEET    6 AA2 6 GLY A 147  THR A 150 -1  O  ILE A 149   N  VAL A  61           
SHEET    1 AA3 6 THR B   2  VAL B   4  0                                        
SHEET    2 AA3 6 VAL B  27  MET B  31 -1  O  MET B  29   N  VAL B   4           
SHEET    3 AA3 6 GLN B  36  TRP B  41 -1  O  SER B  38   N  ASN B  30           
SHEET    4 AA3 6 SER B 182  GLY B 190 -1  O  GLY B 183   N  TRP B  41           
SHEET    5 AA3 6 THR B  60  SER B  70 -1  N  GLN B  62   O  GLY B 190           
SHEET    6 AA3 6 GLY B 147  THR B 150 -1  O  ILE B 149   N  VAL B  61           
SHEET    1 AA4 9 GLN B   8  ASN B  12  0                                        
SHEET    2 AA4 9 TYR B  15  THR B  21 -1  O  TYR B  15   N  ASN B  12           
SHEET    3 AA4 9 ASN B  46  TRP B  53 -1  O  GLY B  52   N  TYR B  16           
SHEET    4 AA4 9 MET B 172  TYR B 179 -1  O  MET B 172   N  TRP B  53           
SHEET    5 AA4 9 ALA B  73  THR B  81 -1  N  TYR B  78   O  ILE B 173           
SHEET    6 AA4 9 VAL B  86  TRP B  94 -1  O  TYR B  88   N  GLY B  79           
SHEET    7 AA4 9 ARG B 131  ARG B 140  1  O  SER B 138   N  VAL B  91           
SHEET    8 AA4 9 GLY B 112  LYS B 124 -1  N  ARG B 121   O  PHE B 133           
SHEET    9 AA4 9 GLU B 102  SER B 109 -1  N  VAL B 107   O  TYR B 114           
CISPEP   1 ASN A   83    PRO A   84          0        10.84                     
CISPEP   2 ASN B   83    PRO B   84          0         8.68                     
CRYST1   41.097   66.941   65.483  90.00  94.11  90.00 P 1 21 1      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      0.024333  0.000000  0.001747        0.00000                         
SCALE2      0.000000  0.014939  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015310        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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