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Database: PDB
Entry: 3RQ9
LinkDB: 3RQ9
Original site: 3RQ9 
HEADER    TSE2-BINDING PROTEIN                    27-APR-11   3RQ9              
TITLE     STRUCTURE OF TSI2, A TSE2-IMMUNITY PROTEIN FROM PSEUDOMONAS AERUGINOSA
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYPE VI SECRETION IMMUNITY PROTEIN;                        
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: TSI2;                                                       
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 GENE: PA2703;                                                        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21DE3;                                   
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PET21A                                
KEYWDS    IMMUNITY PROTEIN, TYPE VI SECRETION, T6S, ANTITOXIN, TSE2-BINDING     
KEYWDS   2 PROTEIN                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.LI,I.LE TRONG,R.E.STENKAMP,J.D.MOUGOUS                              
REVDAT   2   02-MAY-12 3RQ9    1       JRNL                                     
REVDAT   1   21-MAR-12 3RQ9    0                                                
JRNL        AUTH   M.LI,I.LE TRONG,M.A.CARL,E.T.LARSON,S.CHOU,J.A.DE LEON,      
JRNL        AUTH 2 S.L.DOVE,R.E.STENKAMP,J.D.MOUGOUS                            
JRNL        TITL   STRUCTURAL BASIS FOR TYPE VI SECRETION EFFECTOR RECOGNITION  
JRNL        TITL 2 BY A COGNATE IMMUNITY PROTEIN.                               
JRNL        REF    PLOS PATHOG.                  V.   8 02613 2012              
JRNL        REFN                   ISSN 1553-7366                               
JRNL        PMID   22511866                                                     
JRNL        DOI    10.1371/JOURNAL.PPAT.1002613                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.6.0095                                      
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) : 1.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.88                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 60525                          
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) : 0.147                           
REMARK   3   R VALUE            (WORKING SET) : 0.145                           
REMARK   3   FREE R VALUE                     : 0.176                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3246                            
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) : 0.99                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.02                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3556                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 72.19                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2150                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 176                          
REMARK   3   BIN FREE R VALUE                    : 0.2200                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1271                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 175                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 10.80                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.45000                                              
REMARK   3    B22 (A**2) : 0.40000                                              
REMARK   3    B33 (A**2) : -0.81000                                             
REMARK   3    B12 (A**2) : 0.31000                                              
REMARK   3    B13 (A**2) : -0.08000                                             
REMARK   3    B23 (A**2) : -0.02000                                             
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.028         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.029         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.017         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 0.701         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.973                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.963                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1388 ; 0.018 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):   907 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1882 ; 1.700 ; 1.953       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2255 ; 1.022 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   165 ; 5.029 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    86 ;36.879 ;26.279       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     8 ;29.886 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   210 ; 0.094 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1521 ; 0.008 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   235 ; 0.001 ; 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):   842 ; 3.070 ; 4.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   324 ; 1.168 ; 4.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1364 ; 4.411 ; 6.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   556 ; 5.896 ; 6.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   541 ; 7.958 ;10.000       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  7119 ; 3.456 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):   188 ;11.585 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  2270 ; 7.616 ; 5.000       
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 : BABINET MODEL WITH 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 USED IF PRESENT IN    
REMARK   3  THE INPUT                                                           
REMARK   4                                                                      
REMARK   4 3RQ9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-APR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB065244.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-NOV-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.2.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9792, 0.9075                     
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL, SI(111)            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 60521                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 0.990                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.03500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 31.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.99                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.01                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 45.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: MAD                                            
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SOLVE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 28.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.71                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 8% PEG 4000, 0.1M SODIUM ACETATE, PH     
REMARK 280  5.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                
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: 1450 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 10870 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.0 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     1                                                      
REMARK 465     HIS A    80                                                      
REMARK 465     HIS A    81                                                      
REMARK 465     HIS A    82                                                      
REMARK 465     HIS A    83                                                      
REMARK 465     HIS A    84                                                      
REMARK 465     HIS A    85                                                      
REMARK 465     MET B     1                                                      
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   432     O    HOH B   433              1.98            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OD1  ASP A    29     OE1  GLN B    32     1455     1.95            
REMARK 500   OD1  ASP B    30     O    HOH B   407     1656     2.07            
REMARK 500   OE1  GLU B    56     O    HOH B   471     1554     2.12            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    CYS A  14   CB    CYS A  14   SG     -0.117                       
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  29   CB  -  CG  -  OD1 ANGL. DEV. =   6.4 DEGREES          
REMARK 500    ASP A  29   CB  -  CG  -  OD2 ANGL. DEV. =  -7.0 DEGREES          
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 335        DISTANCE =  5.44 ANGSTROMS                       
REMARK 525    HOH A 336        DISTANCE =  7.97 ANGSTROMS                       
REMARK 525    HOH B 365        DISTANCE =  6.00 ANGSTROMS                       
DBREF  3RQ9 A    1    77  UNP    Q9I0D9   Q9I0D9_PSEAE     1     77             
DBREF  3RQ9 B    1    77  UNP    Q9I0D9   Q9I0D9_PSEAE     1     77             
SEQADV 3RQ9 LEU A   78  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 GLU A   79  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   80  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   81  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   82  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   83  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   84  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS A   85  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 LEU B   78  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 GLU B   79  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   80  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   81  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   82  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   83  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   84  UNP  Q9I0D9              EXPRESSION TAG                 
SEQADV 3RQ9 HIS B   85  UNP  Q9I0D9              EXPRESSION TAG                 
SEQRES   1 A   85  MET ASN LEU LYS PRO GLN THR LEU MET VAL ALA ILE GLN          
SEQRES   2 A   85  CYS VAL ALA ALA ARG THR ARG GLU LEU ASP ALA GLN LEU          
SEQRES   3 A   85  GLN ASN ASP ASP PRO GLN ASN ALA ALA GLU LEU GLU GLN          
SEQRES   4 A   85  LEU LEU VAL GLY TYR ASP LEU ALA ALA ASP ASP LEU LYS          
SEQRES   5 A   85  ASN ALA TYR GLU GLN ALA LEU GLY GLN TYR SER GLY LEU          
SEQRES   6 A   85  PRO PRO TYR ASP ARG LEU ILE GLU GLU PRO ALA SER LEU          
SEQRES   7 A   85  GLU HIS HIS HIS HIS HIS HIS                                  
SEQRES   1 B   85  MET ASN LEU LYS PRO GLN THR LEU MET VAL ALA ILE GLN          
SEQRES   2 B   85  CYS VAL ALA ALA ARG THR ARG GLU LEU ASP ALA GLN LEU          
SEQRES   3 B   85  GLN ASN ASP ASP PRO GLN ASN ALA ALA GLU LEU GLU GLN          
SEQRES   4 B   85  LEU LEU VAL GLY TYR ASP LEU ALA ALA ASP ASP LEU LYS          
SEQRES   5 B   85  ASN ALA TYR GLU GLN ALA LEU GLY GLN TYR SER GLY LEU          
SEQRES   6 B   85  PRO PRO TYR ASP ARG LEU ILE GLU GLU PRO ALA SER LEU          
SEQRES   7 B   85  GLU HIS HIS HIS HIS HIS HIS                                  
FORMUL   3  HOH   *175(H2 O)                                                    
HELIX    1   1 LYS A    4  LEU A   26  1                                  23    
HELIX    2   2 ASP A   30  TYR A   62  1                                  33    
HELIX    3   3 PRO A   67  ILE A   72  1                                   6    
HELIX    4   4 PRO A   75  GLU A   79  5                                   5    
HELIX    5   5 LYS B    4  ASN B   28  1                                  25    
HELIX    6   6 ASN B   33  LEU B   59  1                                  27    
HELIX    7   7 PRO B   67  GLU B   73  1                                   7    
HELIX    8   8 GLU B   74  GLU B   79  5                                   6    
CRYST1   27.807   34.063   37.650 110.48  95.94  95.82 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      0.035962  0.003666  0.005451        0.00000                         
SCALE2      0.000000  0.029509  0.011540        0.00000                         
SCALE3      0.000000  0.000000  0.028673        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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