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Database: PDB
Entry: 3E5N
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HEADER    LIGASE                                  14-AUG-08   3E5N              
TITLE     CRYSTAL STRUCUTRE OF D-ALANINE-D-ALANINE LIGASE FROM                  
TITLE    2 XANTHOMONAS ORYZAE PV. ORYZAE KACC10331                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: D-ALANINE-D-ALANINE LIGASE A;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: XANTHOMONAS ORYZAE PV. ORYZAE;                  
SOURCE   3 ORGANISM_TAXID: 342109;                                              
SOURCE   4 STRAIN: MAFF 311018;                                                 
SOURCE   5 GENE: XOO0324;                                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET15B                                    
KEYWDS    BACTERIAL BLIGHT, D-ALANINE-D-ALANINE LIGASE, PIP (PLANT-             
KEYWDS   2 INDUCIBLE PROMOTER) BOX PEPTIDOGLYCAN BIOSYNTHESIS                   
KEYWDS   3 XANTHOMONAS ORYZAE PV. ORYZAE, ATP-BINDING, CELL SHAPE,              
KEYWDS   4 CELL WALL BIOGENESIS/DEGRADATION, CYTOPLASM, LIGASE,                 
KEYWDS   5 MAGNESIUM, MANGANESE, METAL-BINDING, NUCLEOTIDE-BINDING,             
KEYWDS   6 PEPTIDOGLYCAN SYNTHESIS                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.N.T.DOAN,J.K.KIM,H.S.KIM,Y.J.AHN,J.G.KIM,B.M.LEE,L.W.KANG           
REVDAT   1   18-AUG-09 3E5N    0                                                
JRNL        AUTH   T.N.T.DOAN,J.K.KIM,H.S.KIM,Y.J.AHN,J.G.KIM,B.M.LEE,          
JRNL        AUTH 2 L.W.KANG                                                     
JRNL        TITL   CRYSTAL STRUCUTRE OF D-ALANINE-D-ALANINE LIGASE              
JRNL        TITL 2 FROM XANTHOMONAS ORYZAE PV. ORYZAE KACC10331                 
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.21                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 22572                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.199                           
REMARK   3   R VALUE            (WORKING SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.265                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1217                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.05                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1623                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.88                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2110                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 83                           
REMARK   3   BIN FREE R VALUE                    : 0.2870                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2582                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 142                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.89                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.08000                                             
REMARK   3    B22 (A**2) : -0.08000                                             
REMARK   3    B33 (A**2) : 0.17000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.187         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.133         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.343        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.954                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.915                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2625 ; 0.022 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3568 ; 2.002 ; 1.963       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   341 ; 6.996 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   118 ;36.137 ;23.814       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   430 ;19.717 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    23 ;20.097 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   420 ; 0.176 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1992 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1223 ; 0.247 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1773 ; 0.311 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   162 ; 0.193 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    59 ; 0.243 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     5 ; 0.232 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1748 ; 1.814 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2706 ; 2.686 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   974 ; 3.935 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   860 ; 5.682 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  2722 ; 2.834 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):   142 ;10.371 ; 3.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  2582 ; 5.027 ; 3.000       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3  RIDING POSITIONS                                                    
REMARK   4                                                                      
REMARK   4 3E5N COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-AUG-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB048905.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-17A                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
REMARK 200  MONOCHROMATOR                  : FLAT SI(111) CRYSTALS              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 270                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23816                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.10                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASES                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2NMP                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.68                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.01                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15%(W/V) PEG4000, 0.1M TRIS, PH8.5,      
REMARK 280  0.2M MGCL2, 0.3M DIMETHYLETHYL-(3-SULFOPROPYL)-AMMONIUM,            
REMARK 280  PH7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 287K              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.80050            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       41.52150            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       41.52150            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       73.20075            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       41.52150            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       41.52150            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       24.40025            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       41.52150            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       41.52150            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       73.20075            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       41.52150            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       41.52150            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       24.40025            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       48.80050            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3660 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 28300 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -24.3 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -48.80050            
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   -18                                                      
REMARK 465     GLY A   -17                                                      
REMARK 465     HIS A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLU A    -7                                                      
REMARK 465     ASN A    -6                                                      
REMARK 465     LEU A    -5                                                      
REMARK 465     TYR A    -4                                                      
REMARK 465     PHE A    -3                                                      
REMARK 465     GLN A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     PRO A    92                                                      
REMARK 465     GLU A    93                                                      
REMARK 465     HIS A   250                                                      
REMARK 465     ASP A   251                                                      
REMARK 465     ALA A   252                                                      
REMARK 465     PHE A   253                                                      
REMARK 465     TYR A   254                                                      
REMARK 465     SER A   255                                                      
REMARK 465     TYR A   256                                                      
REMARK 465     ALA A   257                                                      
REMARK 465     THR A   258                                                      
REMARK 465     LYS A   259                                                      
REMARK 465     TYR A   260                                                      
REMARK 465     ILE A   261                                                      
REMARK 465     SER A   262                                                      
REMARK 465     GLU A   263                                                      
REMARK 465     HIS A   264                                                      
REMARK 465     GLY A   265                                                      
REMARK 465     ALA A   266                                                      
REMARK 465     ARG A   361                                                      
REMARK 465     SER A   362                                                      
REMARK 465     ALA A   363                                                      
REMARK 465     VAL A   364                                                      
REMARK 465     GLU A   365                                                      
REMARK 465     LEU A   366                                                      
REMARK 465     HIS A   367                                                      
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   398     O    HOH A   439              2.12            
REMARK 500   NE   ARG A    25     O    HOH A   425              2.17            
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    ASP A  44   CB  -  CG  -  OD1 ANGL. DEV. = -10.3 DEGREES          
REMARK 500    ARG A 146   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.3 DEGREES          
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  32      107.08    -55.39                                   
REMARK 500    ASP A  44      164.33    -46.81                                   
REMARK 500    SER A  56       43.52   -149.59                                   
REMARK 500    GLN A 189     -160.29     75.13                                   
REMARK 500    SER A 192      -78.16     79.58                                   
REMARK 500    ASN A 236      -96.10   -100.31                                   
REMARK 500    ASP A 308      -49.85    162.05                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ASN A  188     GLN A  189                 -146.28                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
REMARK 500     ARG A 163        22.8      L          L   OUTSIDE RANGE          
REMARK 500     ILE A 175        22.2      L          L   OUTSIDE RANGE          
REMARK 500     VAL A 233        22.2      L          L   OUTSIDE RANGE          
REMARK 500     ALA A 307        23.3      L          L   OUTSIDE RANGE          
REMARK 500     VAL A 312        23.2      L          L   OUTSIDE RANGE          
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 447        DISTANCE =  7.08 ANGSTROMS                       
REMARK 525    HOH A 500        DISTANCE =  8.29 ANGSTROMS                       
DBREF  3E5N A    1   367  UNP    Q2P8P8   Q2P8P8_XANOM     1    367             
SEQADV 3E5N MET A  -18  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N GLY A  -17  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -16  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -15  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -14  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -13  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -12  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -11  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A  -10  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N SER A   -9  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N SER A   -8  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N GLU A   -7  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N ASN A   -6  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N LEU A   -5  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N TYR A   -4  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N PHE A   -3  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N GLN A   -2  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N GLY A   -1  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N HIS A    0  UNP  Q2P8P8              EXPRESSION TAG                 
SEQADV 3E5N VAL A  327  UNP  Q2P8P8    MET   327 CONFLICT                       
SEQRES   1 A  386  MET GLY HIS HIS HIS HIS HIS HIS HIS SER SER GLU ASN          
SEQRES   2 A  386  LEU TYR PHE GLN GLY HIS MET ARG LYS ILE ARG VAL GLY          
SEQRES   3 A  386  LEU ILE PHE GLY GLY LYS SER ALA GLU HIS GLU VAL SER          
SEQRES   4 A  386  LEU GLN SER ALA ARG ASN ILE LEU ASP ALA LEU ASP PRO          
SEQRES   5 A  386  GLN ARG PHE GLU PRO VAL LEU ILE GLY ILE ASP LYS GLN          
SEQRES   6 A  386  GLY GLN TRP HIS VAL ASN ASP PRO ASP SER PHE LEU LEU          
SEQRES   7 A  386  HIS ALA ASP ASP PRO ALA ARG ILE ALA LEU HIS ARG SER          
SEQRES   8 A  386  GLY ARG GLY VAL ALA LEU LEU PRO GLY ALA GLN GLN GLN          
SEQRES   9 A  386  GLN LEU ARG PRO ILE GLN PRO GLU GLN ALA LEU ALA GLN          
SEQRES  10 A  386  ILE ASP VAL VAL PHE PRO ILE VAL HIS GLY THR LEU GLY          
SEQRES  11 A  386  GLU ASP GLY SER LEU GLN GLY LEU LEU ARG MET ALA ASN          
SEQRES  12 A  386  LEU PRO PHE VAL GLY SER GLY VAL LEU GLY SER ALA VAL          
SEQRES  13 A  386  ALA MET ASP LYS ASP MET ALA LYS ARG VAL LEU ARG ASP          
SEQRES  14 A  386  ALA ARG LEU ALA VAL ALA PRO PHE VAL CYS PHE ASP ARG          
SEQRES  15 A  386  HIS THR ALA ALA HIS ALA ASP VAL ASP THR LEU ILE ALA          
SEQRES  16 A  386  GLN LEU GLY LEU PRO LEU PHE VAL LYS PRO ALA ASN GLN          
SEQRES  17 A  386  GLY SER SER VAL GLY VAL SER GLN VAL ARG THR ALA ASP          
SEQRES  18 A  386  ALA PHE ALA ALA ALA LEU ALA LEU ALA LEU ALA TYR ASP          
SEQRES  19 A  386  HIS LYS VAL LEU VAL GLU ALA ALA VAL ALA GLY ARG GLU          
SEQRES  20 A  386  ILE GLU CYS ALA VAL LEU GLY ASN ALA VAL PRO HIS ALA          
SEQRES  21 A  386  SER VAL CYS GLY GLU VAL VAL VAL HIS ASP ALA PHE TYR          
SEQRES  22 A  386  SER TYR ALA THR LYS TYR ILE SER GLU HIS GLY ALA GLU          
SEQRES  23 A  386  ILE VAL ILE PRO ALA ASP ILE ASP ALA GLN THR GLN GLN          
SEQRES  24 A  386  ARG ILE GLN GLN ILE ALA VAL GLN ALA TYR GLN ALA LEU          
SEQRES  25 A  386  GLY CYS ALA GLY MET ALA ARG VAL ASP VAL PHE LEU CYS          
SEQRES  26 A  386  ALA ASP GLY ARG ILE VAL ILE ASN GLU VAL ASN THR LEU          
SEQRES  27 A  386  PRO GLY PHE THR ARG ILE SER VAL TYR PRO LYS LEU TRP          
SEQRES  28 A  386  GLN ALA SER GLY LEU ASP TYR ARG GLY LEU ILE THR ARG          
SEQRES  29 A  386  LEU ILE GLU LEU ALA LEU GLU ARG HIS THR ASP ASP GLN          
SEQRES  30 A  386  LEU LEU ARG SER ALA VAL GLU LEU HIS                          
FORMUL   2  HOH   *142(H2 O)                                                    
HELIX    1   1 GLU A   16  LEU A   31  1                                  16    
HELIX    2   2 ASP A   53  SER A   56  5                                   4    
HELIX    3   3 GLY A  108  ASP A  113  1                                   6    
HELIX    4   4 GLY A  114  ALA A  123  1                                  10    
HELIX    5   5 GLY A  131  ASP A  140  1                                  10    
HELIX    6   6 ASP A  140  ALA A  151  1                                  12    
HELIX    7   7 ARG A  163  ALA A  167  1                                   5    
HELIX    8   8 ASP A  170  GLY A  179  1                                  10    
HELIX    9   9 THR A  200  ASP A  202  5                                   3    
HELIX   10  10 ALA A  203  LEU A  212  1                                  10    
HELIX   11  11 ASP A  275  GLY A  294  1                                  20    
HELIX   12  12 SER A  326  ALA A  334  1                                   9    
HELIX   13  13 ASP A  338  LEU A  360  1                                  23    
SHEET    1   A 4 TRP A  49  ASN A  52  0                                        
SHEET    2   A 4 PHE A  36  ILE A  43 -1  N  GLY A  42   O  HIS A  50           
SHEET    3   A 4 ILE A   4  GLY A  11  1  N  PHE A  10   O  ILE A  43           
SHEET    4   A 4 VAL A 101  VAL A 106  1  O  ILE A 105   N  ILE A   9           
SHEET    1   B 2 LEU A  58  LEU A  59  0                                        
SHEET    2   B 2 ALA A  68  LEU A  69 -1  O  ALA A  68   N  LEU A  59           
SHEET    1   C 2 VAL A  76  LEU A  78  0                                        
SHEET    2   C 2 LEU A  87  PRO A  89 -1  O  ARG A  88   N  ALA A  77           
SHEET    1   D 4 PHE A 158  ASP A 162  0                                        
SHEET    2   D 4 LYS A 217  ALA A 222 -1  O  VAL A 218   N  PHE A 161           
SHEET    3   D 4 LEU A 182  PRO A 186 -1  N  LYS A 185   O  LEU A 219           
SHEET    4   D 4 SER A 196  VAL A 198 -1  O  VAL A 198   N  LEU A 182           
SHEET    1   E 5 ILE A 268  VAL A 269  0                                        
SHEET    2   E 5 HIS A 240  VAL A 247 -1  N  GLU A 246   O  VAL A 269           
SHEET    3   E 5 ARG A 227  LEU A 234 -1  N  LEU A 234   O  HIS A 240           
SHEET    4   E 5 MET A 298  LEU A 305 -1  O  ALA A 299   N  VAL A 233           
SHEET    5   E 5 ILE A 311  ASN A 317 -1  O  ASN A 317   N  ARG A 300           
CISPEP   1 LEU A  180    PRO A  181          0         6.97                     
CISPEP   2 ILE A  270    PRO A  271          0        -9.03                     
CISPEP   3 ALA A  307    ASP A  308          0        -7.22                     
CISPEP   4 ASP A  308    GLY A  309          0       -26.78                     
CRYST1   83.043   83.043   97.601  90.00  90.00  90.00 P 43 21 2     8          
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      0.012042  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012042  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010246        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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