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Database: PDB
Entry: 3NPM
LinkDB: 3NPM
Original site: 3NPM 
HEADER    TRANSFERASE                             28-JUN-10   3NPM              
TITLE     CRYSTAL STRUCTURE OF THE C47A/A241C DISULFIDE-LINKED C6 ASPARTATE     
TITLE    2 TRANSCARBAMOYLASE ENZYME                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ASPARTATE CARBAMOYLTRANSFERASE CATALYTIC CHAIN;            
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 2.1.3.2;                                                         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K-12;                                                        
SOURCE   5 GENE: PYRB, B4245, JW4204;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: EK1104;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PEK613                                    
KEYWDS    ASPARTATE TRANSCARBAMOYLASE, DISULFIDE BOND, PHOSPHATE, CATALYSIS,    
KEYWDS   2 PRODUCT RELEASE, COOPERATIVITY, ALLOSTERY, TRANSFERASE               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.R.MENDES,E.R.KANTROWITZ                                             
REVDAT   2   06-SEP-23 3NPM    1       REMARK SEQADV                            
REVDAT   1   11-MAY-11 3NPM    0                                                
JRNL        AUTH   K.R.MENDES,E.R.KANTROWITZ                                    
JRNL        TITL   A COOPERATIVE ESCHERICHIA COLI ASPARTATE TRANSCARBAMOYLASE   
JRNL        TITL 2 WITHOUT REGULATORY SUBUNITS .                                
JRNL        REF    BIOCHEMISTRY                  V.  49  7694 2010              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   20681545                                                     
JRNL        DOI    10.1021/BI1010333                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
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) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 42.75                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 28888                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.178                           
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.205                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.090                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1469                            
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 42.7571 -  4.5283    1.00     2971   160  0.2237 0.2388        
REMARK   3     2  4.5283 -  3.5948    1.00     2804   139  0.1590 0.1756        
REMARK   3     3  3.5948 -  3.1405    1.00     2758   146  0.1629 0.1942        
REMARK   3     4  3.1405 -  2.8535    1.00     2731   142  0.1665 0.1794        
REMARK   3     5  2.8535 -  2.6490    1.00     2707   161  0.1561 0.1877        
REMARK   3     6  2.6490 -  2.4928    1.00     2718   141  0.1558 0.2222        
REMARK   3     7  2.4928 -  2.3680    1.00     2684   138  0.1593 0.1867        
REMARK   3     8  2.3680 -  2.2649    1.00     2697   155  0.1656 0.1885        
REMARK   3     9  2.2649 -  2.1777    1.00     2677   136  0.1823 0.2346        
REMARK   3    10  2.1777 -  2.1026    1.00     2672   151  0.1602 0.2050        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.38                                          
REMARK   3   B_SOL              : 77.62                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.380            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.670           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 38.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
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  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      :  0.006           2449                                  
REMARK   3   ANGLE     :  0.916           3324                                  
REMARK   3   CHIRALITY :  0.063            383                                  
REMARK   3   PLANARITY :  0.004            430                                  
REMARK   3   DIHEDRAL  : 17.182            888                                  
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 3NPM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JUN-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000060121.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-OCT-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X29A                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0809                             
REMARK 200  MONOCHROMATOR                  : SAGITALLY FOCUSED SI(111)          
REMARK 200  OPTICS                         : FIBER-OPTIC TAPER                  
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28904                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 22.80                              
REMARK 200  R MERGE                    (I) : 0.07700                            
REMARK 200  R SYM                      (I) : 0.07700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.18                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 43.00                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.54100                            
REMARK 200  R SYM FOR SHELL            (I) : 0.54100                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 8.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1D09                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 64.43                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.46                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10 MG/ML OF C47A/A241C C6 IN 100 MM      
REMARK 280  TRIS-ACETATE PH 8.3, IN A 1:1 RATIO (V/V), WITH RESERVOIR.          
REMARK 280  CRYSTALLIZATION BUFFER CONSISTED OF 40% PEG 1000, 100 MM            
REMARK 280  NH4H2PO4, AND 100 MM HEPES, VAPOR DIFFUSION, HANGING DROP,          
REMARK 280  TEMPERATURE 293K, PH 7.5                                            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 3 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290       5555   Z,X,Y                                                   
REMARK 290       6555   Z+1/2,-X+1/2,-Y                                         
REMARK 290       7555   -Z+1/2,-X,Y+1/2                                         
REMARK 290       8555   -Z,X+1/2,-Y+1/2                                         
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z+1/2,-X+1/2                                         
REMARK 290      11555   Y+1/2,-Z+1/2,-X                                         
REMARK 290      12555   -Y+1/2,-Z,X+1/2                                         
REMARK 290      13555   Y+1/4,X+3/4,-Z+3/4                                      
REMARK 290      14555   -Y+1/4,-X+1/4,-Z+1/4                                    
REMARK 290      15555   Y+3/4,-X+3/4,Z+1/4                                      
REMARK 290      16555   -Y+3/4,X+1/4,Z+3/4                                      
REMARK 290      17555   X+1/4,Z+3/4,-Y+3/4                                      
REMARK 290      18555   -X+3/4,Z+1/4,Y+3/4                                      
REMARK 290      19555   -X+1/4,-Z+1/4,-Y+1/4                                    
REMARK 290      20555   X+3/4,-Z+3/4,Y+1/4                                      
REMARK 290      21555   Z+1/4,Y+3/4,-X+3/4                                      
REMARK 290      22555   Z+3/4,-Y+3/4,X+1/4                                      
REMARK 290      23555   -Z+3/4,Y+1/4,X+3/4                                      
REMARK 290      24555   -Z+1/4,-Y+1/4,-X+1/4                                    
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       70.89000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       70.89000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       70.89000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       70.89000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       70.89000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       70.89000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000       70.89000            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000       70.89000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000       70.89000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000       70.89000            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000       70.89000            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000       70.89000            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000       70.89000            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000       70.89000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000       70.89000            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000       70.89000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000       70.89000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000       70.89000            
REMARK 290   SMTRY1  13  0.000000  1.000000  0.000000       35.44500            
REMARK 290   SMTRY2  13  1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY3  13  0.000000  0.000000 -1.000000      106.33500            
REMARK 290   SMTRY1  14  0.000000 -1.000000  0.000000       35.44500            
REMARK 290   SMTRY2  14 -1.000000  0.000000  0.000000       35.44500            
REMARK 290   SMTRY3  14  0.000000  0.000000 -1.000000       35.44500            
REMARK 290   SMTRY1  15  0.000000  1.000000  0.000000      106.33500            
REMARK 290   SMTRY2  15 -1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY3  15  0.000000  0.000000  1.000000       35.44500            
REMARK 290   SMTRY1  16  0.000000 -1.000000  0.000000      106.33500            
REMARK 290   SMTRY2  16  1.000000  0.000000  0.000000       35.44500            
REMARK 290   SMTRY3  16  0.000000  0.000000  1.000000      106.33500            
REMARK 290   SMTRY1  17  1.000000  0.000000  0.000000       35.44500            
REMARK 290   SMTRY2  17  0.000000  0.000000  1.000000      106.33500            
REMARK 290   SMTRY3  17  0.000000 -1.000000  0.000000      106.33500            
REMARK 290   SMTRY1  18 -1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY2  18  0.000000  0.000000  1.000000       35.44500            
REMARK 290   SMTRY3  18  0.000000  1.000000  0.000000      106.33500            
REMARK 290   SMTRY1  19 -1.000000  0.000000  0.000000       35.44500            
REMARK 290   SMTRY2  19  0.000000  0.000000 -1.000000       35.44500            
REMARK 290   SMTRY3  19  0.000000 -1.000000  0.000000       35.44500            
REMARK 290   SMTRY1  20  1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY2  20  0.000000  0.000000 -1.000000      106.33500            
REMARK 290   SMTRY3  20  0.000000  1.000000  0.000000       35.44500            
REMARK 290   SMTRY1  21  0.000000  0.000000  1.000000       35.44500            
REMARK 290   SMTRY2  21  0.000000  1.000000  0.000000      106.33500            
REMARK 290   SMTRY3  21 -1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY1  22  0.000000  0.000000  1.000000      106.33500            
REMARK 290   SMTRY2  22  0.000000 -1.000000  0.000000      106.33500            
REMARK 290   SMTRY3  22  1.000000  0.000000  0.000000       35.44500            
REMARK 290   SMTRY1  23  0.000000  0.000000 -1.000000      106.33500            
REMARK 290   SMTRY2  23  0.000000  1.000000  0.000000       35.44500            
REMARK 290   SMTRY3  23  1.000000  0.000000  0.000000      106.33500            
REMARK 290   SMTRY1  24  0.000000  0.000000 -1.000000       35.44500            
REMARK 290   SMTRY2  24  0.000000 -1.000000  0.000000       35.44500            
REMARK 290   SMTRY3  24 -1.000000  0.000000  0.000000       35.44500            
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: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 17400 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 62110 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -180.0 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  0.000000  0.000000  1.000000       70.89000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000       70.89000            
REMARK 350   BIOMT3   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   3  0.000000 -1.000000  0.000000       70.89000            
REMARK 350   BIOMT2   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3   3  1.000000  0.000000  0.000000      -70.89000            
REMARK 350   BIOMT1   4  0.000000  1.000000  0.000000       35.44500            
REMARK 350   BIOMT2   4  1.000000  0.000000  0.000000      -35.44500            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000      -35.44500            
REMARK 350   BIOMT1   5 -1.000000  0.000000  0.000000      106.33500            
REMARK 350   BIOMT2   5  0.000000  0.000000  1.000000       35.44500            
REMARK 350   BIOMT3   5  0.000000  1.000000  0.000000      -35.44500            
REMARK 350   BIOMT1   6  0.000000  0.000000 -1.000000       35.44500            
REMARK 350   BIOMT2   6  0.000000 -1.000000  0.000000       35.44500            
REMARK 350   BIOMT3   6 -1.000000  0.000000  0.000000       35.44500            
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     ALA A     1                                                      
REMARK 465     VAL A   309                                                      
REMARK 465     LEU A   310                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLU A 147   CD    GLU A 147   OE2     0.083                       
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    THR A  53      -64.71   -109.99                                   
REMARK 500    ASN A 132      -84.92    -84.14                                   
REMARK 500    LEU A 267      158.08     66.73                                   
REMARK 500    VAL A 270      -91.31   -115.25                                   
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 PO4 A 311                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 312                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3MPU   RELATED DB: PDB                                   
REMARK 900 C47A/A241C DISULFIDE-LINKED HOLOENZYME COMPLEXED WITH PHOSPHATE      
REMARK 900 RELATED ID: 1D09   RELATED DB: PDB                                   
REMARK 900 WILD-TYPE PROTEIN COMPLEXED WITH PALA                                
REMARK 900 RELATED ID: 2A0F   RELATED DB: PDB                                   
REMARK 900 D236A HOLOENZYME COMPLEXED WITH PAM                                  
DBREF  3NPM A    1   310  UNP    P0A786   PYRB_ECOLI       2    311             
SEQADV 3NPM ALA A   47  UNP  P0A786    CYS    48 ENGINEERED MUTATION            
SEQADV 3NPM CYS A  241  UNP  P0A786    ALA   242 ENGINEERED MUTATION            
SEQRES   1 A  310  ALA ASN PRO LEU TYR GLN LYS HIS ILE ILE SER ILE ASN          
SEQRES   2 A  310  ASP LEU SER ARG ASP ASP LEU ASN LEU VAL LEU ALA THR          
SEQRES   3 A  310  ALA ALA LYS LEU LYS ALA ASN PRO GLN PRO GLU LEU LEU          
SEQRES   4 A  310  LYS HIS LYS VAL ILE ALA SER ALA PHE PHE GLU ALA SER          
SEQRES   5 A  310  THR ARG THR ARG LEU SER PHE GLU THR SER MET HIS ARG          
SEQRES   6 A  310  LEU GLY ALA SER VAL VAL GLY PHE SER ASP SER ALA ASN          
SEQRES   7 A  310  THR SER LEU GLY LYS LYS GLY GLU THR LEU ALA ASP THR          
SEQRES   8 A  310  ILE SER VAL ILE SER THR TYR VAL ASP ALA ILE VAL MET          
SEQRES   9 A  310  ARG HIS PRO GLN GLU GLY ALA ALA ARG LEU ALA THR GLU          
SEQRES  10 A  310  PHE SER GLY ASN VAL PRO VAL LEU ASN ALA GLY ASP GLY          
SEQRES  11 A  310  SER ASN GLN HIS PRO THR GLN THR LEU LEU ASP LEU PHE          
SEQRES  12 A  310  THR ILE GLN GLU THR GLN GLY ARG LEU ASP ASN LEU HIS          
SEQRES  13 A  310  VAL ALA MET VAL GLY ASP LEU LYS TYR GLY ARG THR VAL          
SEQRES  14 A  310  HIS SER LEU THR GLN ALA LEU ALA LYS PHE ASP GLY ASN          
SEQRES  15 A  310  ARG PHE TYR PHE ILE ALA PRO ASP ALA LEU ALA MET PRO          
SEQRES  16 A  310  GLN TYR ILE LEU ASP MET LEU ASP GLU LYS GLY ILE ALA          
SEQRES  17 A  310  TRP SER LEU HIS SER SER ILE GLU GLU VAL MET ALA GLU          
SEQRES  18 A  310  VAL ASP ILE LEU TYR MET THR ARG VAL GLN LYS GLU ARG          
SEQRES  19 A  310  LEU ASP PRO SER GLU TYR CYS ASN VAL LYS ALA GLN PHE          
SEQRES  20 A  310  VAL LEU ARG ALA SER ASP LEU HIS ASN ALA LYS ALA ASN          
SEQRES  21 A  310  MET LYS VAL LEU HIS PRO LEU PRO ARG VAL ASP GLU ILE          
SEQRES  22 A  310  ALA THR ASP VAL ASP LYS THR PRO HIS ALA TRP TYR PHE          
SEQRES  23 A  310  GLN GLN ALA GLY ASN GLY ILE PHE ALA ARG GLN ALA LEU          
SEQRES  24 A  310  LEU ALA LEU VAL LEU ASN ARG ASP LEU VAL LEU                  
HET    PO4  A 311       5                                                       
HET    PO4  A 312       5                                                       
HETNAM     PO4 PHOSPHATE ION                                                    
FORMUL   2  PO4    2(O4 P 3-)                                                   
FORMUL   4  HOH   *222(H2 O)                                                    
HELIX    1   1 SER A   11  LEU A   15  5                                   5    
HELIX    2   2 SER A   16  ASN A   33  1                                  18    
HELIX    3   3 THR A   53  LEU A   66  1                                  14    
HELIX    4   4 ASP A   75  ASN A   78  5                                   4    
HELIX    5   5 THR A   79  LYS A   84  1                                   6    
HELIX    6   6 THR A   87  SER A   96  1                                  10    
HELIX    7   7 GLY A  110  GLU A  117  1                                   8    
HELIX    8   8 HIS A  134  GLY A  150  1                                  17    
HELIX    9   9 GLY A  166  ALA A  177  1                                  12    
HELIX   10  10 PRO A  189  ALA A  193  5                                   5    
HELIX   11  11 PRO A  195  LYS A  205  1                                  11    
HELIX   12  12 ILE A  215  ALA A  220  1                                   6    
HELIX   13  13 GLN A  231  LEU A  235  5                                   5    
HELIX   14  14 ASP A  236  VAL A  243  5                                   8    
HELIX   15  15 ARG A  250  HIS A  255  5                                   6    
HELIX   16  16 ALA A  274  THR A  280  5                                   7    
HELIX   17  17 TRP A  284  ASN A  305  1                                  22    
SHEET    1   A 4 SER A  69  PHE A  73  0                                        
SHEET    2   A 4 VAL A  43  PHE A  48  1  N  SER A  46   O  VAL A  71           
SHEET    3   A 4 ALA A 101  HIS A 106  1  O  VAL A 103   N  ALA A  47           
SHEET    4   A 4 VAL A 124  ASP A 129  1  O  LEU A 125   N  ILE A 102           
SHEET    1   B 5 TRP A 209  LEU A 211  0                                        
SHEET    2   B 5 ARG A 183  ILE A 187  1  N  PHE A 186   O  SER A 210           
SHEET    3   B 5 HIS A 156  VAL A 160  1  N  VAL A 157   O  ARG A 183           
SHEET    4   B 5 ILE A 224  MET A 227  1  O  TYR A 226   N  ALA A 158           
SHEET    5   B 5 LYS A 262  LEU A 264  1  O  LEU A 264   N  MET A 227           
CISPEP   1 LEU A  267    PRO A  268          0        -1.06                     
SITE     1 AC1 10 SER A  52  THR A  53  ARG A  54  THR A  55                    
SITE     2 AC1 10 SER A  80  LYS A  84  ARG A 105  LEU A 267                    
SITE     3 AC1 10 PO4 A 312  HOH A 493                                          
SITE     1 AC2 11 THR A  55  LYS A  84  ARG A 105  HIS A 134                    
SITE     2 AC2 11 ARG A 167  THR A 168  LEU A 267  PO4 A 311                    
SITE     3 AC2 11 HOH A 330  HOH A 332  HOH A 493                               
CRYST1  141.780  141.780  141.780  90.00  90.00  90.00 P 43 3 2     24          
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      0.007053  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007053  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007053        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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