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Database: PDB
Entry: 4RBT
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Original site: 4RBT 
HEADER    STRUCTURAL PROTEIN                      12-SEP-14   4RBT              
TITLE     PDUA K26A S40L MUTANT, FROM SALMONELLA ENTERICA SEROVAR TYPHIMURIUM   
TITLE    2 LT2                                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROPANEDIOL UTILIZATION PROTEIN PDUA;                      
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 FRAGMENT: UNP RESIDUES 2-94;                                         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SEROVAR     
SOURCE   3 TYPHIMURIUM;                                                         
SOURCE   4 ORGANISM_TAXID: 99287;                                               
SOURCE   5 STRAIN: LT2;                                                         
SOURCE   6 GENE: PDUA, STM2038;                                                 
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21 CODONPLUS(DE3)-RIL;                   
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PET22B+                                   
KEYWDS    BACTERIAL MICROCOMPARTMENT SHELL PROTEIN, STRUCTURAL PROTEIN          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.CHUN,M.R.SAWAYA,T.O.YEATES                                          
REVDAT   3   25-MAR-15 4RBT    1       JRNL                                     
REVDAT   2   11-MAR-15 4RBT    1       JRNL                                     
REVDAT   1   18-FEB-15 4RBT    0                                                
JRNL        AUTH   C.CHOWDHURY,S.CHUN,A.PANG,M.R.SAWAYA,S.SINHA,T.O.YEATES,     
JRNL        AUTH 2 T.A.BOBIK                                                    
JRNL        TITL   SELECTIVE MOLECULAR TRANSPORT THROUGH THE PROTEIN SHELL OF A 
JRNL        TITL 2 BACTERIAL MICROCOMPARTMENT ORGANELLE.                        
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 112  2990 2015              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   25713376                                                     
JRNL        DOI    10.1073/PNAS.1423672112                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.10.0                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 54.13                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 11771                          
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)  : 0.233                          
REMARK   3   R VALUE            (WORKING SET)  : 0.229                          
REMARK   3   FREE R VALUE                      : 0.268                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 10.010                         
REMARK   3   FREE R VALUE TEST SET COUNT       : 1178                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 6                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.30                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.52                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.58                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2695                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2420                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2425                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2356                   
REMARK   3   BIN FREE R VALUE                        : 0.3006                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 10.02                    
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 270                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1738                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 5                                       
REMARK   3   SOLVENT ATOMS            : 4                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 50.92                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 80.26                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.28160                                              
REMARK   3    B22 (A**2) : 6.28160                                              
REMARK   3    B33 (A**2) : -12.56310                                            
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.624               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.319               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.944                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.929                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1751   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2380   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 608    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 31     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 263    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1751   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 254    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 1945   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.28                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.74                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 20.48                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 3                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   47.2937   14.6418   17.0829           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.5643 T22:   -0.5702                                    
REMARK   3     T33:    0.6079 T12:    0.0185                                    
REMARK   3     T13:    0.0262 T23:   -0.0043                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    7.3289 L22:    5.8640                                    
REMARK   3     L33:    0.9291 L12:   -1.5698                                    
REMARK   3     L13:    1.0515 L23:   -1.3952                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0034 S12:    0.0225 S13:   -0.9287                     
REMARK   3     S21:    0.0488 S22:    0.1838 S23:    0.2953                     
REMARK   3     S31:    0.0930 S32:   -0.0032 S33:   -0.1873                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { B|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   36.9044   32.8559   17.2230           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.5310 T22:   -0.5689                                    
REMARK   3     T33:    0.6079 T12:    0.0058                                    
REMARK   3     T13:    0.0726 T23:    0.0028                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    6.9110 L22:    7.9966                                    
REMARK   3     L33:    0.1294 L12:    0.7559                                    
REMARK   3     L13:    0.0394 L23:   -1.1276                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0968 S12:    0.0898 S13:   -0.0372                     
REMARK   3     S21:    0.1734 S22:    0.0400 S23:    0.4591                     
REMARK   3     S31:   -0.0166 S32:    0.0144 S33:   -0.1367                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { C|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   19.1558    9.6230   15.1227           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.3734 T22:   -0.3809                                    
REMARK   3     T33:    0.5822 T12:    0.0378                                    
REMARK   3     T13:    0.0410 T23:    0.0202                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    6.1721 L22:    6.1183                                    
REMARK   3     L33:    0.0000 L12:    0.9497                                    
REMARK   3     L13:   -0.0697 L23:    0.3920                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0739 S12:    0.1862 S13:    0.2893                     
REMARK   3     S21:    0.1280 S22:   -0.0854 S23:   -0.3395                     
REMARK   3     S31:    0.0813 S32:   -0.0628 S33:    0.0116                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4RBT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB087150.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-APR-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97920                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XSCALE                             
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11772                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 54.134                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.10200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.5600                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.36                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.01400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.080                              
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: 3NGK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.19                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES SODIUM SALT PH 6.5, 2.0M        
REMARK 280  AMMONIUM SULFATE, 5% W/V PEG 400, VAPOR DIFFUSION, HANGING DROP,    
REMARK 280  TEMPERATURE 298K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 6 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+Y,Z                                                
REMARK 290       6555   X-Y,X,Z                                                 
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z                                              
REMARK 290      10555   -Y,-X,-Z                                                
REMARK 290      11555   -X+Y,Y,-Z                                               
REMARK 290      12555   X,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   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 9250 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 19500 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -112.0 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 350   BIOMT1   2 -0.500000 -0.866025  0.000000      116.82000            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000       58.41000            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000      101.16909            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8980 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18800 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -79.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   6  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    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     HIS A     1                                                      
REMARK 465     GLY A    91                                                      
REMARK 465     ILE A    92                                                      
REMARK 465     SER A    93                                                      
REMARK 465     GLN A    94                                                      
REMARK 465     MET B    -5                                                      
REMARK 465     HIS B    -4                                                      
REMARK 465     HIS B    -3                                                      
REMARK 465     HIS B    -2                                                      
REMARK 465     HIS B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     HIS B     1                                                      
REMARK 465     GLN B     2                                                      
REMARK 465     GLN B     3                                                      
REMARK 465     HIS B    81                                                      
REMARK 465     THR B    82                                                      
REMARK 465     ASP B    83                                                      
REMARK 465     VAL B    84                                                      
REMARK 465     LYS B    90                                                      
REMARK 465     GLY B    91                                                      
REMARK 465     ILE B    92                                                      
REMARK 465     SER B    93                                                      
REMARK 465     GLN B    94                                                      
REMARK 465     MET C    -5                                                      
REMARK 465     HIS C    -4                                                      
REMARK 465     HIS C    -3                                                      
REMARK 465     HIS C    -2                                                      
REMARK 465     HIS C    -1                                                      
REMARK 465     HIS C     0                                                      
REMARK 465     HIS C     1                                                      
REMARK 465     GLN C     2                                                      
REMARK 465     GLN C     3                                                      
REMARK 465     PRO C    80                                                      
REMARK 465     HIS C    81                                                      
REMARK 465     THR C    82                                                      
REMARK 465     ASP C    83                                                      
REMARK 465     LYS C    90                                                      
REMARK 465     GLY C    91                                                      
REMARK 465     ILE C    92                                                      
REMARK 465     SER C    93                                                      
REMARK 465     GLN C    94                                                      
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     GLN A   2    CG   CD   OE1  NE2                                  
REMARK 470     HIS A  81    CG   ND1  CD2  CE1  NE2                             
REMARK 470     LYS A  86    CG   CD   CE   NZ                                   
REMARK 470     LYS A  90    CG   CD   CE   NZ                                   
REMARK 470     GLU B   4    CG   CD   OE1  OE2                                  
REMARK 470     GLU B  85    CG   CD   OE1  OE2                                  
REMARK 470     LYS B  86    CG   CD   CE   NZ                                   
REMARK 470     ASN C  29    CG   OD1  ND2                                       
REMARK 470     GLU C  85    CG   CD   OE1  OE2                                  
REMARK 470     LYS C  86    CG   CD   CE   NZ                                   
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    GLN A   3      -57.67   -136.41                                   
REMARK 500    HIS A  81      -12.50     91.33                                   
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    GLN A   2        24.5      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 101                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4RBU   RELATED DB: PDB                                   
REMARK 900 DIFFERENT PORE MUTANT                                                
REMARK 900 RELATED ID: 4RBV   RELATED DB: PDB                                   
REMARK 900 DIFFERENT PORE MUTANT                                                
DBREF  4RBT A    2    94  UNP    P0A1C7   PDUA_SALTY       2     94             
DBREF  4RBT B    2    94  UNP    P0A1C7   PDUA_SALTY       2     94             
DBREF  4RBT C    2    94  UNP    P0A1C7   PDUA_SALTY       2     94             
SEQADV 4RBT MET A   -5  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A   -4  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A   -3  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A   -2  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A   -1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A    0  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS A    1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT ALA A   26  UNP  P0A1C7    LYS    26 ENGINEERED MUTATION            
SEQADV 4RBT LEU A   40  UNP  P0A1C7    SER    40 ENGINEERED MUTATION            
SEQADV 4RBT MET B   -5  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B   -4  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B   -3  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B   -2  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B   -1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B    0  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS B    1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT ALA B   26  UNP  P0A1C7    LYS    26 ENGINEERED MUTATION            
SEQADV 4RBT LEU B   40  UNP  P0A1C7    SER    40 ENGINEERED MUTATION            
SEQADV 4RBT MET C   -5  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C   -4  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C   -3  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C   -2  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C   -1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C    0  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT HIS C    1  UNP  P0A1C7              EXPRESSION TAG                 
SEQADV 4RBT ALA C   26  UNP  P0A1C7    LYS    26 ENGINEERED MUTATION            
SEQADV 4RBT LEU C   40  UNP  P0A1C7    SER    40 ENGINEERED MUTATION            
SEQRES   1 A  100  MET HIS HIS HIS HIS HIS HIS GLN GLN GLU ALA LEU GLY          
SEQRES   2 A  100  MET VAL GLU THR LYS GLY LEU THR ALA ALA ILE GLU ALA          
SEQRES   3 A  100  ALA ASP ALA MET VAL ALA SER ALA ASN VAL MET LEU VAL          
SEQRES   4 A  100  GLY TYR GLU LYS ILE GLY LEU GLY LEU VAL THR VAL ILE          
SEQRES   5 A  100  VAL ARG GLY ASP VAL GLY ALA VAL LYS ALA ALA THR ASP          
SEQRES   6 A  100  ALA GLY ALA ALA ALA ALA ARG ASN VAL GLY GLU VAL LYS          
SEQRES   7 A  100  ALA VAL HIS VAL ILE PRO ARG PRO HIS THR ASP VAL GLU          
SEQRES   8 A  100  LYS ILE LEU PRO LYS GLY ILE SER GLN                          
SEQRES   1 B  100  MET HIS HIS HIS HIS HIS HIS GLN GLN GLU ALA LEU GLY          
SEQRES   2 B  100  MET VAL GLU THR LYS GLY LEU THR ALA ALA ILE GLU ALA          
SEQRES   3 B  100  ALA ASP ALA MET VAL ALA SER ALA ASN VAL MET LEU VAL          
SEQRES   4 B  100  GLY TYR GLU LYS ILE GLY LEU GLY LEU VAL THR VAL ILE          
SEQRES   5 B  100  VAL ARG GLY ASP VAL GLY ALA VAL LYS ALA ALA THR ASP          
SEQRES   6 B  100  ALA GLY ALA ALA ALA ALA ARG ASN VAL GLY GLU VAL LYS          
SEQRES   7 B  100  ALA VAL HIS VAL ILE PRO ARG PRO HIS THR ASP VAL GLU          
SEQRES   8 B  100  LYS ILE LEU PRO LYS GLY ILE SER GLN                          
SEQRES   1 C  100  MET HIS HIS HIS HIS HIS HIS GLN GLN GLU ALA LEU GLY          
SEQRES   2 C  100  MET VAL GLU THR LYS GLY LEU THR ALA ALA ILE GLU ALA          
SEQRES   3 C  100  ALA ASP ALA MET VAL ALA SER ALA ASN VAL MET LEU VAL          
SEQRES   4 C  100  GLY TYR GLU LYS ILE GLY LEU GLY LEU VAL THR VAL ILE          
SEQRES   5 C  100  VAL ARG GLY ASP VAL GLY ALA VAL LYS ALA ALA THR ASP          
SEQRES   6 C  100  ALA GLY ALA ALA ALA ALA ARG ASN VAL GLY GLU VAL LYS          
SEQRES   7 C  100  ALA VAL HIS VAL ILE PRO ARG PRO HIS THR ASP VAL GLU          
SEQRES   8 C  100  LYS ILE LEU PRO LYS GLY ILE SER GLN                          
HET    SO4  A 101       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   4  SO4    O4 S 2-                                                      
FORMUL   5  HOH   *4(H2 O)                                                      
HELIX    1   1 GLY A   13  ALA A   28  1                                  16    
HELIX    2   2 VAL A   51  ARG A   66  1                                  16    
HELIX    3   3 GLY B   13  ALA B   28  1                                  16    
HELIX    4   4 ASP B   50  ARG B   66  1                                  17    
HELIX    5   5 GLY C   13  ALA C   26  1                                  14    
HELIX    6   6 ASP C   50  ARG C   66  1                                  17    
SHEET    1   A 4 MET A  31  GLY A  39  0                                        
SHEET    2   A 4 LEU A  42  ASP A  50 -1  O  ARG A  48   N  MET A  31           
SHEET    3   A 4 GLU A   4  LYS A  12 -1  N  THR A  11   O  VAL A  43           
SHEET    4   A 4 GLU A  70  ARG A  79 -1  O  ARG A  79   N  GLU A   4           
SHEET    1   B 4 MET B  31  GLY B  39  0                                        
SHEET    2   B 4 LEU B  42  GLY B  49 -1  O  ARG B  48   N  MET B  31           
SHEET    3   B 4 ALA B   5  LYS B  12 -1  N  THR B  11   O  VAL B  43           
SHEET    4   B 4 GLU B  70  ILE B  77 -1  O  ILE B  77   N  LEU B   6           
SHEET    1   C 4 VAL C  30  GLY C  39  0                                        
SHEET    2   C 4 LEU C  42  GLY C  49 -1  O  ARG C  48   N  MET C  31           
SHEET    3   C 4 ALA C   5  LYS C  12 -1  N  THR C  11   O  VAL C  43           
SHEET    4   C 4 GLU C  70  PRO C  78 -1  O  ILE C  77   N  LEU C   6           
SITE     1 AC1  5 ARG A  48  THR A  82  ASP A  83  VAL A  84                    
SITE     2 AC1  5 GLU A  85                                                     
CRYST1  116.820  116.820   64.080  90.00  90.00 120.00 P 6 2 2      36          
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      0.008560  0.004942  0.000000        0.00000                         
SCALE2      0.000000  0.009884  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015605        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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