GenomeNet

Database: PDB
Entry: 3N9D
LinkDB: 3N9D
Original site: 3N9D 
HEADER    LIGASE                                  28-MAY-10   3N9D              
TITLE     MONOCLINIC STRUCTURE OF P. AERUGINOSA LIGD PHOSPHOESTERASE DOMAIN     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROBABLE ATP-DEPENDENT DNA LIGASE;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PHOSPHOESTERASE DOMAIN;                                    
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 STRAIN: PA01;                                                        
SOURCE   5 GENE: NP_250828.1, PA2138;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) RIL+;                           
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28B                                    
KEYWDS    PHOSPHOESTERASE, METALLOENZYME, LIGASE, NHEJ, MANGANESE, BETA BARREL  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.SHUMAN,P.NAIR,P.SMITH                                               
REVDAT   2   15-SEP-10 3N9D    1       TITLE                                    
REVDAT   1   11-AUG-10 3N9D    0                                                
JRNL        AUTH   P.A.NAIR,P.SMITH,S.SHUMAN                                    
JRNL        TITL   STRUCTURE OF BACTERIAL LIGD 3'-PHOSPHOESTERASE UNVEILS A DNA 
JRNL        TITL 2 REPAIR SUPERFAMILY                                           
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 107 12822 2010              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   20616014                                                     
JRNL        DOI    10.1073/PNAS.1005830107                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.6_289)                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.29                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 8730                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.217                           
REMARK   3   R VALUE            (WORKING SET) : 0.212                           
REMARK   3   FREE R VALUE                     : 0.263                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.650                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 930                             
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 28.2946 -  4.3952    1.00     1154   127  0.1825 0.2031        
REMARK   3     2  4.3952 -  3.4907    1.00     1126   131  0.1952 0.2358        
REMARK   3     3  3.4907 -  3.0500    1.00     1125   123  0.2207 0.2854        
REMARK   3     4  3.0500 -  2.7714    1.00     1122   123  0.2217 0.2936        
REMARK   3     5  2.7714 -  2.5729    1.00     1088   138  0.2198 0.3036        
REMARK   3     6  2.5729 -  2.4213    0.99     1079   147  0.2204 0.2719        
REMARK   3     7  2.4213 -  2.3001    1.00     1106   141  0.2398 0.3066        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.20                                          
REMARK   3   SHRINKAGE RADIUS   : 1.20                                          
REMARK   3   K_SOL              : 0.34                                          
REMARK   3   B_SOL              : 40.12                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.330            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -8.65800                                             
REMARK   3    B22 (A**2) : -9.94000                                             
REMARK   3    B33 (A**2) : 16.44820                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -4.56950                                             
REMARK   3    B23 (A**2) : -0.00000                                             
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      :  0.002           1235                                  
REMARK   3   ANGLE     :  0.638           1673                                  
REMARK   3   CHIRALITY :  0.048            173                                  
REMARK   3   PLANARITY :  0.002            217                                  
REMARK   3   DIHEDRAL  : 13.379            456                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 3N9D COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB059544.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-FEB-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 130                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU300                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NONE                               
REMARK 200  OPTICS                         : OSMIC CONFOCAL MIRRORS             
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 8792                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.10300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.4000                            
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) : 2.34                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.00                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.970                              
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: CHAIN A OF PDB ENTRY 3N9B                            
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.40                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.53                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: ;CRYSTALLIZATION WAS CARRIED OUT IN      
REMARK 280  SITTING-DROP VAPOR-DIFFUSION SETUPS WITH 1:1 MIXTURES OF PROTEIN    
REMARK 280  SOLUTION CONTAINING 1.3 MM PAEPEC2 AND 2MM MNCL2 AND RESERVOIR      
REMARK 280  SOLUTION CONTAINING PEG 5000 MONOMETHYLETHER (MME) (20 - 30%),      
REMARK 280  100 MM 2-(N-MORPHOLINO) ETHANESULFONIC ACID (MES) PH 6.8 - 7.0,     
REMARK 280  200 MM AMMONIUM SULFATE, AND 10 MM YTTRIUM (III) CHLORIDE AT 22     
REMARK 280  C. , VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-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 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       45.49850            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.29250            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       45.49850            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       28.29250            
REMARK 290   SMTRY3   4  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 300 REMARK: THIS PROTEIN IS MONOMERIC IN SOLUTION AND A SINGLE PROTOMER  
REMARK 300 OCCUPIES THE ASYMMETRIC UNIT OF THIS CRYSTAL LATTICE.                
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: MONOMERIC                         
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 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 Y    YT3 A 189  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     ARG A    17                                                      
REMARK 465     GLN A    18                                                      
REMARK 465     THR A    19                                                      
REMARK 465     PRO A    20                                                      
REMARK 465     GLU A    21                                                      
REMARK 465     PRO A    22                                                      
REMARK 465     SER A    23                                                      
REMARK 465     GLY A    24                                                      
REMARK 465     ARG A    25                                                      
REMARK 465     LYS A    26                                                      
REMARK 465     PRO A    27                                                      
REMARK 465     ARG A    28                                                      
REMARK 465     LYS A    29                                                      
REMARK 465     ASP A    30                                                      
REMARK 465     SER A    31                                                      
REMARK 465     THR A    32                                                      
REMARK 465     GLY A    33                                                      
REMARK 465     TYR A   100                                                      
REMARK 465     GLY A   101                                                      
REMARK 465     GLU A   184                                                      
REMARK 465     ARG A   185                                                      
REMARK 465     THR A   186                                                      
REMARK 465     LEU A   187                                                      
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  97    CG   CD   OE1  NE2                                  
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    VAL A  81     -166.42   -128.92                                   
REMARK 500    LYS A 151       31.22   -146.41                                   
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                              MN A   1  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SO4 A 188   O3                                                     
REMARK 620 2 HIS A  48   NE2 173.9                                              
REMARK 620 3 ASP A  50   OD2  84.0  93.2                                        
REMARK 620 4 HIS A  42   ND1  86.9  98.9  97.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             YT3 A 190   Y                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SO4 A   2   O4                                                     
REMARK 620 2 GLU A 135   OE1  87.7                                              
REMARK 620 3 GLU A 135   OE2 136.1  48.5                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             YT3 A 189   Y                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 124   OE1                                                    
REMARK 620 2 GLU A 124   OE2  47.4                                              
REMARK 620 3 GLU A 121   OE2  75.0 103.3                                        
REMARK 620 4 GLU A 121   OE1  72.3  69.8  44.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 1                    
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 188                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 2                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YT3 A 189                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YT3 A 190                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3N9B   RELATED DB: PDB                                   
REMARK 900 TRICLINIC FORM OF IDENTICAL PROTEIN CRYSTALLIZED UNDER               
REMARK 900 IDENTICAL CONDITIONS - THIS CRYSTAL FORM IS SIMPLY AN                
REMARK 900 ALTERNATE LATTICE.                                                   
DBREF  3N9D A   17   187  UNP    Q9I1X7   Q9I1X7_PSEAE    17    187             
SEQRES   1 A  171  ARG GLN THR PRO GLU PRO SER GLY ARG LYS PRO ARG LYS          
SEQRES   2 A  171  ASP SER THR GLY LEU LEU ARG TYR CYS VAL GLN LYS HIS          
SEQRES   3 A  171  ASP ALA SER ARG LEU HIS TYR ASP PHE ARG LEU GLU LEU          
SEQRES   4 A  171  ASP GLY THR LEU LYS SER TRP ALA VAL PRO LYS GLY PRO          
SEQRES   5 A  171  CYS LEU ASP PRO ALA VAL LYS ARG LEU ALA VAL GLN VAL          
SEQRES   6 A  171  GLU ASP HIS PRO LEU ASP TYR ALA ASP PHE GLU GLY SER          
SEQRES   7 A  171  ILE PRO GLN GLY HIS TYR GLY ALA GLY ASP VAL ILE VAL          
SEQRES   8 A  171  TRP ASP ARG GLY ALA TRP THR PRO LEU ASP ASP PRO ARG          
SEQRES   9 A  171  GLU GLY LEU GLU LYS GLY HIS LEU SER PHE ALA LEU ASP          
SEQRES  10 A  171  GLY GLU LYS LEU SER GLY ARG TRP HIS LEU ILE ARG THR          
SEQRES  11 A  171  ASN LEU ARG GLY LYS GLN SER GLN TRP PHE LEU VAL LYS          
SEQRES  12 A  171  ALA LYS ASP GLY GLU ALA ARG SER LEU ASP ARG PHE ASP          
SEQRES  13 A  171  VAL LEU LYS GLU ARG PRO ASP SER VAL LEU SER GLU ARG          
SEQRES  14 A  171  THR LEU                                                      
HET     MN  A   1       1                                                       
HET    SO4  A 188       5                                                       
HET    SO4  A   2       5                                                       
HET    YT3  A 189       1                                                       
HET    YT3  A 190       1                                                       
HETNAM      MN MANGANESE (II) ION                                               
HETNAM     SO4 SULFATE ION                                                      
HETNAM     YT3 YTTRIUM (III) ION                                                
FORMUL   2   MN    MN 2+                                                        
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  YT3    2(Y 3+)                                                      
FORMUL   7  HOH   *85(H2 O)                                                     
HELIX    1   1 PRO A   85  PHE A   91  5                                   7    
HELIX    2   2 ASP A  118  GLY A  126  1                                   9    
HELIX    3   3 ASP A  172  ARG A  177  1                                   6    
SHEET    1   A10 GLY A  93  SER A  94  0                                        
SHEET    2   A10 ASP A 104  PRO A 115 -1  O  VAL A 105   N  GLY A  93           
SHEET    3   A10 HIS A 127  GLY A 134 -1  O  ALA A 131   N  THR A 114           
SHEET    4   A10 SER A 138  ARG A 145 -1  O  TRP A 141   N  PHE A 130           
SHEET    5   A10 GLN A 154  LYS A 159 -1  O  VAL A 158   N  HIS A 142           
SHEET    6   A10 LYS A  75  HIS A  84 -1  N  ARG A  76   O  LEU A 157           
SHEET    7   A10 THR A  58  VAL A  64 -1  N  ALA A  63   O  VAL A  79           
SHEET    8   A10 HIS A  48  LEU A  55 -1  N  TYR A  49   O  VAL A  64           
SHEET    9   A10 ARG A  36  ASP A  43 -1  N  GLN A  40   O  ASP A  50           
SHEET   10   A10 ASP A 104  PRO A 115 -1  O  ASP A 109   N  VAL A  39           
LINK        MN    MN A   1                 O3  SO4 A 188     1555   1555  2.25  
LINK         NE2 HIS A  48                MN    MN A   1     1555   1555  2.35  
LINK         OD2 ASP A  50                MN    MN A   1     1555   1555  2.47  
LINK         ND1 HIS A  42                MN    MN A   1     1555   1555  2.57  
LINK         O4  SO4 A   2                 Y   YT3 A 190     1555   1555  2.58  
LINK         OE1 GLU A 124                 Y   YT3 A 189     1555   1555  2.66  
LINK         OE1 GLU A 135                 Y   YT3 A 190     1555   1555  2.66  
LINK         OE2 GLU A 135                 Y   YT3 A 190     1555   1555  2.70  
LINK         Y   YT3 A 190                 O   HOH A 254     1555   1555  2.76  
LINK         OE2 GLU A 124                 Y   YT3 A 189     1555   1555  2.81  
LINK         OE2 GLU A 121                 Y   YT3 A 189     1555   1555  2.89  
LINK         OE1 GLU A 121                 Y   YT3 A 189     1555   1555  2.93  
SITE     1 AC1  4 HIS A  42  HIS A  48  ASP A  50  SO4 A 188                    
SITE     1 AC2  6  MN A   1  HIS A  42  ASP A  50  LYS A  75                    
SITE     2 AC2  6 HIS A  84  HOH A 204                                          
SITE     1 AC3  9 GLU A 135  LYS A 136  ARG A 177  PRO A 178                    
SITE     2 AC3  9 ASP A 179  YT3 A 190  HOH A 237  HOH A 249                    
SITE     3 AC3  9 HOH A 254                                                     
SITE     1 AC4  2 GLU A 121  GLU A 124                                          
SITE     1 AC5  4 SO4 A   2  GLU A 135  ASP A 179  HOH A 254                    
CRYST1   90.997   56.585   43.503  90.00 118.33  90.00 C 1 2 1       4          
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      0.010989  0.000000  0.005925        0.00000                         
SCALE2      0.000000  0.017673  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.026115        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system