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Database: PDB
Entry: 4S2F
LinkDB: 4S2F
Original site: 4S2F 
HEADER    HYDROLASE                               20-JAN-15   4S2F              
TITLE     JOINT X-RAY/NEUTRON STRUCTURE OF TRICHODERMA REESEI XYLANASE II AT PH 
TITLE    2 4.4                                                                  
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                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: TRICHODERMA REESEI;                             
SOURCE   3 ORGANISM_TAXID: 51453                                                
KEYWDS    GLYCOSIDE HYDROLASE, HYDROLASE                                        
EXPDTA    X-RAY DIFFRACTION; NEUTRON DIFFRACTION                                
AUTHOR    A.KOVALEVSKY,Q.WAN,P.LANGAN                                           
REVDAT   6   20-JUN-18 4S2F    1       REMARK                                   
REVDAT   5   25-APR-18 4S2F    1       REMARK                                   
REVDAT   4   02-DEC-15 4S2F    1       HETATM                                   
REVDAT   3   21-OCT-15 4S2F    1       JRNL                                     
REVDAT   2   14-OCT-15 4S2F    1       JRNL                                     
REVDAT   1   23-SEP-15 4S2F    0                                                
JRNL        AUTH   Q.WAN,J.M.PARKS,B.L.HANSON,S.Z.FISHER,A.OSTERMANN,           
JRNL        AUTH 2 T.E.SCHRADER,D.E.GRAHAM,L.COATES,P.LANGAN,A.KOVALEVSKY       
JRNL        TITL   DIRECT DETERMINATION OF PROTONATION STATES AND VISUALIZATION 
JRNL        TITL 2 OF HYDROGEN BONDING IN A GLYCOSIDE HYDROLASE WITH NEUTRON    
JRNL        TITL 3 CRYSTALLOGRAPHY.                                             
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 112 12384 2015              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   26392527                                                     
JRNL        DOI    10.1073/PNAS.1504986112                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NCNS 1.0.0                                           
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,MUSTYAKIMOV,               
REMARK   3               : AFONINE,LANGAN                                       
REMARK   3  X-RAY DATA.                                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.81                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 79.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 19008                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : FREE R-VALUE                    
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.199                           
REMARK   3   FREE R VALUE                     : 0.211                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 951                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.70                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.78                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 34.20                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 941                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2090                       
REMARK   3   BIN FREE R VALUE                    : 0.2130                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 6.50                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 65                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.026                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1480                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 146                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.71                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.18                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.11                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.19                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.10                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.200                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 15.70                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 2.010                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   3  NEUTRON DATA.                                                       
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 9.89                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 89.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 13048                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : FREE R-VALUE                    
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.261                           
REMARK   3   FREE R VALUE                     : 0.304                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 636                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.012                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.09                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 79.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1359                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3770                       
REMARK   3   BIN FREE R VALUE                    : 0.4540                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.60                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 66                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.056                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1480                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 146                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.71                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.33                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.62                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.36                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.64                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.200                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 15.70                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 2.010                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4S2F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JAN-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000088094.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-MAR-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 291                                
REMARK 200  PH                             : 4.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NONE                               
REMARK 200  OPTICS                         : OSMIC VARIMAX                      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000 FOR X-RAY AND MANTID      
REMARK 200                                   FOR NEUTRON                        
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000 FOR X-RAY AND MANTID      
REMARK 200                                   FOR NEUTRON                        
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22796                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.1                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.02700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 39.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 230                                                                      
REMARK 230 EXPERIMENTAL DETAILS                                                 
REMARK 230  EXPERIMENT TYPE                : NEUTRON DIFFRACTION                
REMARK 230  DATE OF DATA COLLECTION        : 14-APR-14                          
REMARK 230  TEMPERATURE           (KELVIN) : 291.0                              
REMARK 230  PH                             : 4.40                               
REMARK 230  NUMBER OF CRYSTALS USED        : 2                                  
REMARK 230                                                                      
REMARK 230  NEUTRON SOURCE                 : NUCLEAR REACTOR                    
REMARK 230  BEAMLINE                       : MANDI                              
REMARK 230  WAVELENGTH OR RANGE        (A) : 2-4                                
REMARK 230  MONOCHROMATOR                  : NONE                               
REMARK 230  OPTICS                         : NULL                               
REMARK 230                                                                      
REMARK 230  DETECTOR TYPE                  : AREA DETECTOR                      
REMARK 230  DETECTOR MANUFACTURER          : ANGER CAMERA/ORNL                  
REMARK 230  INTENSITY-INTEGRATION SOFTWARE : MANTID FOR NEUTRON, HKL-3000 FOR   
REMARK 230                                   X-RAY                              
REMARK 230  DATA SCALING SOFTWARE          : HKL-3000 FOR X-RAY                 
REMARK 230                                                                      
REMARK 230  NUMBER OF UNIQUE REFLECTIONS   : 13899                              
REMARK 230  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 230  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 230  REJECTION CRITERIA  (SIGMA(I)) : 1.600                              
REMARK 230                                                                      
REMARK 230 OVERALL.                                                             
REMARK 230  COMPLETENESS FOR RANGE     (%) : 90.6                               
REMARK 230  DATA REDUNDANCY                : 4.800                              
REMARK 230  R MERGE                    (I) : 0.25300                            
REMARK 230  R SYM                      (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR THE DATA SET  : 6.2000                             
REMARK 230                                                                      
REMARK 230 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.11                     
REMARK 230  COMPLETENESS FOR SHELL     (%) : 84.2                               
REMARK 230  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 230  R MERGE FOR SHELL          (I) : 0.27100                            
REMARK 230  R SYM FOR SHELL            (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR SHELL         : 3.200                              
REMARK 230                                                                      
REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 230 SOFTWARE USED : CNS                                                  
REMARK 230 STARTING MODEL: NULL                                                 
REMARK 230                                                                      
REMARK 230 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.24                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.52                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG8000, 0.1M NAOAC, 0.2M NAI, PH 4.4,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K                     
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       24.98150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.29400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.81050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.29400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.98150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.81050            
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: 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   D1   DOD A  1062     O    DOD A  1069              1.35            
REMARK 500   D1   DOD A  1045     O    DOD A  1048              1.38            
REMARK 500   O    GLN A     4     D2   DOD A  1142              1.46            
REMARK 500   DE2  GLU A   177     O    DOD A  1144              1.49            
REMARK 500   DG   SER A   146     O    DOD A  1112              1.50            
REMARK 500   HG   SER A   146     O    DOD A  1112              1.50            
REMARK 500   O    DOD A  1100     D2   DOD A  1128              1.51            
REMARK 500   D2   DOD A  1025     O    DOD A  1146              1.55            
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     -148.36   -108.08                                   
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 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4S2D   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4S2G   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4S2H   RELATED DB: PDB                                   
DBREF  4S2F A    1   190  UNP    P36217   XYN2_HYPJE      33    222             
SEQRES   1 A  190  PCA THR ILE GLN PRO GLY THR GLY TYR ASN ASN GLY TYR          
SEQRES   2 A  190  PHE TYR SER TYR TRP ASN ASP GLY HIS GLY GLY VAL THR          
SEQRES   3 A  190  TYR THR ASN GLY PRO GLY GLY GLN PHE SER VAL ASN TRP          
SEQRES   4 A  190  SER ASN SER GLY ASN PHE VAL GLY GLY LYS GLY TRP GLN          
SEQRES   5 A  190  PRO GLY THR LYS ASN LYS VAL ILE ASN PHE SER GLY SER          
SEQRES   6 A  190  TYR ASN PRO ASN GLY ASN SER TYR LEU SER VAL TYR GLY          
SEQRES   7 A  190  TRP SER ARG ASN PRO LEU ILE GLU TYR TYR ILE VAL GLU          
SEQRES   8 A  190  ASN PHE GLY THR TYR ASN PRO SER THR GLY ALA THR LYS          
SEQRES   9 A  190  LEU GLY GLU VAL THR SER ASP GLY SER VAL TYR ASP ILE          
SEQRES  10 A  190  TYR ARG THR GLN ARG VAL ASN GLN PRO SER ILE ILE GLY          
SEQRES  11 A  190  THR ALA THR PHE TYR GLN TYR TRP SER VAL ARG ARG ASN          
SEQRES  12 A  190  HIS ARG SER SER GLY SER VAL ASN THR ALA ASN HIS PHE          
SEQRES  13 A  190  ASN ALA TRP ALA GLN GLN GLY LEU THR LEU GLY THR MET          
SEQRES  14 A  190  ASP TYR GLN ILE VAL ALA VAL GLU GLY TYR PHE SER SER          
SEQRES  15 A  190  GLY SER ALA SER ILE THR VAL SER                              
MODRES 4S2F PCA A    1  GLU  PYROGLUTAMIC ACID                                  
HET    PCA  A   1      14                                                       
HET    IOD  A 201       1                                                       
HETNAM     PCA PYROGLUTAMIC ACID                                                
HETNAM     IOD IODIDE ION                                                       
FORMUL   1  PCA    C5 H7 N O3                                                   
FORMUL   2  IOD    I 1-                                                         
FORMUL   3  DOD   *146(D2 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 ASN 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  ASN A  92   N  LEU A  74           
SHEET    7   A 9 ALA A 132  ARG A 141  1  O  ARG A 141   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  SER A  36   N  THR A  28           
SHEET    3   B 5 SER A 182  VAL A 189 -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           
LINK         C   PCA A   1                 N   THR A   2     1555   1555  1.33  
CISPEP   1 GLN A   52    PRO A   53          0         1.44                     
CISPEP   2 ASN A   82    PRO A   83          0         0.53                     
SITE     1 AC1  2 ASN A  82  SER A 146                                          
CRYST1   49.963   59.621   70.588  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      0.020015  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016773  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014167        0.00000                         
HETATM    1  N   PCA A   1      30.001  43.301 -10.742  1.00 51.75           N  
HETATM    2  CA  PCA A   1      29.739  44.723 -10.620  1.00 50.63           C  
HETATM    3  CB  PCA A   1      30.855  45.233 -11.459  1.00 51.53           C  
HETATM    4  CG  PCA A   1      31.646  44.176 -12.123  1.00 51.85           C  
HETATM    5  CD  PCA A   1      31.004  42.876 -11.593  1.00 52.08           C  
HETATM    6  OE  PCA A   1      31.333  41.735 -11.898  1.00 52.31           O  
HETATM    7  C   PCA A   1      28.391  45.054 -11.233  1.00 48.41           C  
HETATM    8  O   PCA A   1      27.746  44.141 -11.752  1.00 48.33           O  
HETATM    9  D   PCA A   1      29.443  42.634 -10.230  1.00 51.47           D  
HETATM   10  HA  PCA A   1      29.757  45.075  -9.594  1.00 51.18           H  
HETATM   11  HB2 PCA A   1      30.464  45.926 -12.194  1.00 51.20           H  
HETATM   12  HB3 PCA A   1      31.556  45.745 -10.814  1.00 51.24           H  
HETATM   13  HG2 PCA A   1      32.671  44.247 -11.763  1.00 51.76           H  
HETATM   14  HG3 PCA A   1      31.645  44.242 -13.211  1.00 52.39           H  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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