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Database: PDB
Entry: 4C18
LinkDB: 4C18
Original site: 4C18 
HEADER    TOXIN                                   10-AUG-13   4C18              
TITLE     THE STRUCTURE OF THE TSI2 DIMER WITH A DISULFIDE BOND                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TSI2;                                                      
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET28A                                     
KEYWDS    TOXIN, IMMUNITY PROTEIN, T6SS, ANTI-TOXIN                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.S.ROBB,F.E.NANO,A.B.BORASTON                                        
REVDAT   1   27-AUG-14 4C18    0                                                
JRNL        AUTH   C.S.ROBB,M.CID,F.E.NANO,A.B.BORASTON                         
JRNL        TITL   THE STRUCTURE OF TSE2 IN COMPLEX WITH TSI2                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.49 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0029                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,                      
REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN                     
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.49                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.59                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.91                          
REMARK   3   NUMBER OF REFLECTIONS             : 19974                          
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) : 0.22445                         
REMARK   3   R VALUE            (WORKING SET) : 0.22262                         
REMARK   3   FREE R VALUE                     : 0.25886                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.1                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 1076                            
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) : 1.494                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.533                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1379                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 86.41                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.270                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 90                           
REMARK   3   BIN FREE R VALUE                    : 0.367                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1153                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 88                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.916                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.55                                                
REMARK   3    B22 (A**2) : -1.61                                                
REMARK   3    B33 (A**2) : 2.16                                                 
REMARK   3    B12 (A**2) : 0.49                                                 
REMARK   3    B13 (A**2) : 0.52                                                 
REMARK   3    B23 (A**2) : 1.39                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.100         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.101         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.079         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.068         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.943                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.926                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1170 ; 0.018 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  1118 ; 0.006 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1595 ; 1.812 ; 2.000       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2561 ; 1.353 ; 3.002       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   151 ; 6.563 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    58 ;35.818 ;26.897       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   195 ;13.502 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     5 ;15.889 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   183 ; 0.115 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1376 ; 0.011 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   241 ; 0.005 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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 4C18 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-AUG-13.                  
REMARK 100 THE PDBE ID CODE IS EBI-57971.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-JUL-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 113                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL9-2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL                     
REMARK 200                                   MONOCHROMATOR                      
REMARK 200  OPTICS                         : RH COATED FLAT MIRROR,             
REMARK 200                                   TOROIDAL FOCUSING MIRROR           
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21050                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.49                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 35.93                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.0                               
REMARK 200  DATA REDUNDANCY                : 3.8                                
REMARK 200  R MERGE                    (I) : 0.11                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.30                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.49                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.57                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 88.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.8                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.24                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.70                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 3VPV                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.17                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M SODIUM CITRATE PH 5.6, 35%          
REMARK 280  T-BUTANOL                                                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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: 2090 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 9140 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.2 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A   -20                                                      
REMARK 465     GLY A   -19                                                      
REMARK 465     SER A   -18                                                      
REMARK 465     SER 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     SER A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     GLY A    -8                                                      
REMARK 465     LEU A    -7                                                      
REMARK 465     VAL A    -6                                                      
REMARK 465     PRO A    -5                                                      
REMARK 465     ARG A    -4                                                      
REMARK 465     GLY A    -3                                                      
REMARK 465     SER A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     ALA A    76                                                      
REMARK 465     SER A    77                                                      
REMARK 465     MET B   -20                                                      
REMARK 465     GLY B   -19                                                      
REMARK 465     SER B   -18                                                      
REMARK 465     SER B   -17                                                      
REMARK 465     HIS B   -16                                                      
REMARK 465     HIS B   -15                                                      
REMARK 465     HIS B   -14                                                      
REMARK 465     HIS B   -13                                                      
REMARK 465     HIS B   -12                                                      
REMARK 465     HIS B   -11                                                      
REMARK 465     SER B   -10                                                      
REMARK 465     SER B    -9                                                      
REMARK 465     GLY B    -8                                                      
REMARK 465     LEU B    -7                                                      
REMARK 465     VAL B    -6                                                      
REMARK 465     PRO B    -5                                                      
REMARK 465     ARG B    -4                                                      
REMARK 465     GLY B    -3                                                      
REMARK 465     SER B    -2                                                      
REMARK 465     GLU B    74                                                      
REMARK 465     PRO B    75                                                      
REMARK 465     ALA B    76                                                      
REMARK 465     SER B    77                                                      
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   0    CG   SD   CE                                        
REMARK 470     GLU A  21    CD   OE1  OE2                                       
REMARK 470     ASN A  28    CG   OD1  ND2                                       
REMARK 470     ASP A  29    CG   OD1  OD2                                       
REMARK 470     ASP A  30    CG   OD1  OD2                                       
REMARK 470     ARG A  70    CZ   NH1  NH2                                       
REMARK 470     GLU A  74    CG   CD   OE1  OE2                                  
REMARK 470     PRO A  75    C    O                                              
REMARK 470     HIS B  -1    CG   ND1  CD2  CE1  NE2                             
REMARK 470     MET B   0    CG   SD   CE                                        
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   NH1  ARG A    18     O    HOH A  2022              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 B  70   NE  -  CZ  -  NH1 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    MET B   0      -41.23   -150.23                                   
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 HIS B   -1     MET B    0                 -148.98                    
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 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
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: (10X,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    MET A   0        22.8      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4C15   RELATED DB: PDB                                   
REMARK 900  THE COMPLEX OF TSE2 AND TSI2 FROM PSEUDOMONAS                       
REMARK 900  AERUGINOSA                                                          
DBREF  4C18 A    1    77  UNP    Q9I0D9   Q9I0D9_PSEAE     1     77             
DBREF  4C18 B    1    77  UNP    Q9I0D9   Q9I0D9_PSEAE     1     77             
SEQADV 4C18 MET A  -20  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY A  -19  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER A  -18  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER A  -17  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -16  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -15  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -14  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -13  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -12  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A  -11  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER A  -10  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER A   -9  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY A   -8  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 LEU A   -7  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 VAL A   -6  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 PRO A   -5  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 ARG A   -4  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY A   -3  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER A   -2  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS A   -1  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 MET A    0  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 MET B  -20  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY B  -19  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER B  -18  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER B  -17  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -16  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -15  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -14  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -13  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -12  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B  -11  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER B  -10  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER B   -9  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY B   -8  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 LEU B   -7  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 VAL B   -6  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 PRO B   -5  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 ARG B   -4  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 GLY B   -3  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 SER B   -2  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 HIS B   -1  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 4C18 MET B    0  UNP  Q9I0D9              EXPRESSION TAG                 
SEQRES   1 A   98  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A   98  LEU VAL PRO ARG GLY SER HIS MET MET ASN LEU LYS PRO          
SEQRES   3 A   98  GLN THR LEU MET VAL ALA ILE GLN CYS VAL ALA ALA ARG          
SEQRES   4 A   98  THR ARG GLU LEU ASP ALA GLN LEU GLN ASN ASP ASP PRO          
SEQRES   5 A   98  GLN ASN ALA ALA GLU LEU GLU GLN LEU LEU VAL GLY TYR          
SEQRES   6 A   98  ASP LEU ALA ALA ASP ASP LEU LYS ASN ALA TYR GLU GLN          
SEQRES   7 A   98  ALA LEU GLY GLN TYR SER GLY LEU PRO PRO TYR ASP ARG          
SEQRES   8 A   98  LEU ILE GLU GLU PRO ALA SER                                  
SEQRES   1 B   98  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 B   98  LEU VAL PRO ARG GLY SER HIS MET MET ASN LEU LYS PRO          
SEQRES   3 B   98  GLN THR LEU MET VAL ALA ILE GLN CYS VAL ALA ALA ARG          
SEQRES   4 B   98  THR ARG GLU LEU ASP ALA GLN LEU GLN ASN ASP ASP PRO          
SEQRES   5 B   98  GLN ASN ALA ALA GLU LEU GLU GLN LEU LEU VAL GLY TYR          
SEQRES   6 B   98  ASP LEU ALA ALA ASP ASP LEU LYS ASN ALA TYR GLU GLN          
SEQRES   7 B   98  ALA LEU GLY GLN TYR SER GLY LEU PRO PRO TYR ASP ARG          
SEQRES   8 B   98  LEU ILE GLU GLU PRO ALA SER                                  
FORMUL   3  HOH   *88(H2 O)                                                     
HELIX    1   1 LYS A    4  GLN A   27  1                                  24    
HELIX    2   2 ASN A   33  GLY A   60  1                                  28    
HELIX    3   3 PRO A   67  ILE A   72  1                                   6    
HELIX    4   4 LYS B    4  LEU B   26  1                                  23    
HELIX    5   5 ASN B   33  TYR B   62  1                                  30    
HELIX    6   6 PRO B   67  GLU B   73  1                                   7    
SSBOND   1 CYS A   14    CYS B   14                          1555   1555  2.14  
CRYST1   27.970   36.300   37.860 107.37  95.23  92.11 P 1           2          
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      0.035753  0.001317  0.003854        0.00000                         
SCALE2      0.000000  0.027567  0.008776        0.00000                         
SCALE3      0.000000  0.000000  0.027835        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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