GenomeNet

Database: PDB
Entry: 4RLE
LinkDB: 4RLE
Original site: 4RLE 
HEADER    UNKNOWN FUNCTION                        16-OCT-14   4RLE              
TITLE     CRYSTAL STRUCTURE OF THE C-DI-AMP BINDING PII-LIKE PROTEIN DARA       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UNCHARACTERIZED PROTEIN YAAQ;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: DARA;                                                       
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 224308;                                              
SOURCE   4 STRAIN: 168;                                                         
SOURCE   5 GENE: BSU00290, YAAQ;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PWH844                                    
KEYWDS    PII-LIKE, CDIAMP, UNKNOWN FUNCTION                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.DICKMANNS,P.NEUMANN,R.FICNER                                        
REVDAT   4   04-SEP-19 4RLE    1       REMARK                                   
REVDAT   3   11-FEB-15 4RLE    1       JRNL                                     
REVDAT   2   17-DEC-14 4RLE    1       JRNL                                     
REVDAT   1   03-DEC-14 4RLE    0                                                
JRNL        AUTH   J.GUNDLACH,A.DICKMANNS,K.SCHRODER-TITTMANN,P.NEUMANN,        
JRNL        AUTH 2 J.KAESLER,J.KAMPF,C.HERZBERG,E.HAMMER,F.SCHWEDE,V.KAEVER,    
JRNL        AUTH 3 K.TITTMANN,J.STULKE,R.FICNER                                 
JRNL        TITL   IDENTIFICATION, CHARACTERIZATION, AND STRUCTURE ANALYSIS OF  
JRNL        TITL 2 THE CYCLIC DI-AMP-BINDING PII-LIKE SIGNAL TRANSDUCTION       
JRNL        TITL 3 PROTEIN DARA.                                                
JRNL        REF    J.BIOL.CHEM.                  V. 290  3069 2015              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   25433025                                                     
JRNL        DOI    10.1074/JBC.M114.619619                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 37.46                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.380                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 26015                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.131                           
REMARK   3   R VALUE            (WORKING SET) : 0.130                           
REMARK   3   FREE R VALUE                     : 0.155                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 911                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 37.4768 -  2.4866    1.00     3638   132  0.1406 0.1604        
REMARK   3     2  2.4866 -  1.9737    1.00     3589   131  0.1417 0.1440        
REMARK   3     3  1.9737 -  1.7242    1.00     3564   129  0.1136 0.1416        
REMARK   3     4  1.7242 -  1.5666    1.00     3601   131  0.1030 0.1586        
REMARK   3     5  1.5666 -  1.4543    1.00     3573   129  0.1017 0.1531        
REMARK   3     6  1.4543 -  1.3686    1.00     3564   129  0.1088 0.1598        
REMARK   3     7  1.3686 -  1.3000    1.00     3575   130  0.1167 0.1739        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.10                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.070            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.440           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 14.05                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 37.02                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.009           1092                                  
REMARK   3   ANGLE     :  1.469           1500                                  
REMARK   3   CHIRALITY :  0.054            168                                  
REMARK   3   PLANARITY :  0.008            192                                  
REMARK   3   DIHEDRAL  : 18.624            454                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 74:88 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.963    5.402  108.046              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.0871 T22:   0.3752                                     
REMARK   3      T33:   1.3349 T12:   0.4224                                     
REMARK   3      T13:  -0.2868 T23:  -0.0763                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1175 L22:   1.7071                                     
REMARK   3      L33:   9.6702 L12:  -0.0400                                     
REMARK   3      L13:   4.5085 L23:   2.0682                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -1.9985 S12:   3.4292 S13:   1.2309                       
REMARK   3      S21:  -0.9388 S22:   1.0337 S23:  -1.4214                       
REMARK   3      S31:  -2.6943 S32:   2.1038 S33:  -2.1361                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4RLE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-OCT-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000087490.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-MAY-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0-8.0                            
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID23-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9100                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26017                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 37.461                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.600                              
REMARK 200  R MERGE                    (I) : 0.02500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 38.8600                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.35                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.17600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 10.49                              
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 3M05                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.63                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1-0.2 M SODIUM TARTRATE, 16-20%        
REMARK 280  PEG5000, 10 MM DTT, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE      
REMARK 280  292K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63                             
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+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-Y,X,Z+1/2                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -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       29.10050            
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       29.10050            
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       29.10050            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7810 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 17710 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -77.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -0.500000 -0.866025  0.000000       28.26050            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000       48.94862            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000      -28.26050            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000       48.94862            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 NI    NI A 202  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 354  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 369  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 405  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 419  LIES ON A SPECIAL POSITION.                          
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     HIS A    -7                                                      
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   306     O    HOH A   424              2.10            
REMARK 500   OG   SER A    39     O    HOH A   431              2.13            
REMARK 500   O    MET A    77     N    GLY A    79              2.16            
REMARK 500   O    HOH A   443     O    HOH A   444              2.19            
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    PRO A  86   C   -  N   -  CA  ANGL. DEV. =  14.6 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    TYR A  84     -128.93   -102.24                                   
REMARK 500    VAL A  85       90.06     35.81                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NI A 202  NI                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  -4   NE2                                                    
REMARK 620 2 HIS A  -2   NE2  91.7                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2BA A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NI A 202                  
DBREF  4RLE A    1   109  UNP    P37538   YAAQ_BACSU       1    109             
SEQADV 4RLE HIS A   -7  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE HIS A   -6  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE HIS A   -5  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE HIS A   -4  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE HIS A   -3  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE HIS A   -2  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE GLY A   -1  UNP  P37538              EXPRESSION TAG                 
SEQADV 4RLE SER A    0  UNP  P37538              EXPRESSION TAG                 
SEQRES   1 A  117  HIS HIS HIS HIS HIS HIS GLY SER MET LYS LEU ILE VAL          
SEQRES   2 A  117  ALA VAL VAL GLN ASP GLN ASP SER ASN ARG LEU LEU LYS          
SEQRES   3 A  117  THR LEU THR ASP HIS ASN PHE ARG VAL THR LYS LEU ALA          
SEQRES   4 A  117  THR THR GLY GLY PHE LEU LYS SER GLY ASN THR THR PHE          
SEQRES   5 A  117  MET ILE GLY VAL GLU ASP ILE ARG VAL ASN LYS ALA LEU          
SEQRES   6 A  117  SER LEU ILE LYS GLU ASN GLY GLN LYS ARG ASP GLN MET          
SEQRES   7 A  117  ILE ALA PRO VAL SER PRO MET GLY GLY ASN ALA ASP SER          
SEQRES   8 A  117  TYR VAL PRO TYR PRO VAL GLU VAL GLU VAL GLY GLY ALA          
SEQRES   9 A  117  THR VAL PHE VAL LEU PRO VAL ASP GLU PHE HIS GLN PHE          
HET    2BA  A 201      44                                                       
HET     NI  A 202       1                                                       
HETNAM     2BA (2R,3R,3AS,5R,7AR,9R,10R,10AS,12R,14AR)-2,9-BIS(6-               
HETNAM   2 2BA  AMINO-9H-PURIN-9-YL)OCTAHYDRO-2H,7H-DIFURO[3,2-D:3',            
HETNAM   3 2BA  2'-J][1,3,7,9,2,8]TETRAOXADIPHOSPHACYCLODODECINE-3,5,           
HETNAM   4 2BA  10,12-TETROL 5,12-DIOXIDE                                       
HETNAM      NI NICKEL (II) ION                                                  
HETSYN     2BA BIS-(3',5')-CYCLIC-DIMERIC-ADENOSINE-MONOPHOSPHATE               
FORMUL   2  2BA    C20 H24 N10 O12 P2                                           
FORMUL   3   NI    NI 2+                                                        
FORMUL   4  HOH   *145(H2 O)                                                    
HELIX    1   1 GLN A    9  HIS A   23  1                                  15    
HELIX    2   2 ARG A   52  GLY A   64  1                                  13    
SHEET    1   A 4 THR A  28  THR A  33  0                                        
SHEET    2   A 4 GLY A  40  GLU A  49 -1  O  THR A  43   N  LEU A  30           
SHEET    3   A 4 MET A   1  VAL A   8 -1  N  VAL A   8   O  THR A  42           
SHEET    4   A 4 ALA A  96  PRO A 102 -1  O  THR A  97   N  VAL A   7           
SHEET    1   B 2 ARG A  67  MET A  70  0                                        
SHEET    2   B 2 GLU A  90  VAL A  93 -1  O  VAL A  93   N  ARG A  67           
LINK         NE2 HIS A  -4                NI    NI A 202     1555   1555  2.16  
LINK         NE2 HIS A  -2                NI    NI A 202     1555   1555  2.19  
SITE     1 AC1 23 VAL A   7  THR A  21  ASN A  24  PHE A  25                    
SITE     2 AC1 23 ARG A  26  VAL A  27  THR A  28  GLY A  34                    
SITE     3 AC1 23 GLY A  35  PHE A  36  LEU A  37  ASN A  41                    
SITE     4 AC1 23 MET A  45  GLY A  47  VAL A  91  GLU A  92                    
SITE     5 AC1 23 GLY A  94  THR A  97  HOH A 302  HOH A 304                    
SITE     6 AC1 23 HOH A 328  HOH A 416  HOH A 417                               
SITE     1 AC2  2 HIS A  -2  HIS A  -4                                          
CRYST1   56.521   56.521   58.201  90.00  90.00 120.00 P 63          6          
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      0.017693  0.010215  0.000000        0.00000                         
SCALE2      0.000000  0.020430  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017182        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system