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Database: PDB
Entry: 2JKU
LinkDB: 2JKU
Original site: 2JKU 
HEADER    LIGASE                                  30-AUG-08   2JKU              
TITLE     CRYSTAL STRUCTURE OF THE N-TERMINAL REGION OF THE BIOTIN ACCEPTOR     
TITLE    2 DOMAIN OF HUMAN PROPIONYL-COA CARBOXYLASE                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROPIONYL-COA CARBOXYLASE ALPHA CHAIN, MITOCHONDRIAL;      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BIOTIN ACCEPTOR DOMAIN, RESIDUES 633-703;                  
COMPND   5 SYNONYM: PROPANOYL-COA\:CARBON DIOXIDE LIGASE SUBUNIT ALPHA;         
COMPND   6 EC: 6.4.1.3;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 ORGANELLE: MITOCHONDRIA;                                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VARIANT: R3-PRARE2;                                
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PNIC28-BSA4                               
KEYWDS    LIGASE, BIOTIN, ATP-BINDING, DISEASE MUTATION, NUCLEOTIDE-BINDING,    
KEYWDS   2 MITOCHONDRION, PHOSPHOPROTEIN, TRANSIT PEPTIDE                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.HEALY,W.W.YUE,G.KOCHAN,E.S.PILKA,J.W.MURRAY,A.K.ROOS,               
AUTHOR   2 P.FILIPPAKOPOULOS,F.VON DELFT,C.ARROWSMITH,M.WIKSTROM,A.EDWARDS,     
AUTHOR   3 C.BOUNTRA,R.A.GRAVEL,U.OPPERMANN                                     
REVDAT   8   13-DEC-23 2JKU    1       REMARK                                   
REVDAT   7   04-MAR-20 2JKU    1       REMARK                                   
REVDAT   6   28-FEB-18 2JKU    1       JRNL                                     
REVDAT   5   04-DEC-13 2JKU    1       SOURCE REMARK VERSN                      
REVDAT   4   20-APR-11 2JKU    1       AUTHOR JRNL   REMARK                     
REVDAT   3   19-MAY-10 2JKU    1       VERSN  JRNL                              
REVDAT   2   24-FEB-09 2JKU    1       VERSN                                    
REVDAT   1   09-SEP-08 2JKU    0                                                
JRNL        AUTH   S.HEALY,M.K.MCDONALD,X.WU,W.W.YUE,G.KOCHAN,U.OPPERMANN,      
JRNL        AUTH 2 R.A.GRAVEL                                                   
JRNL        TITL   STRUCTURAL IMPACT OF HUMAN AND ESCHERICHIA COLI BIOTIN       
JRNL        TITL 2 CARBOXYL CARRIER PROTEINS ON BIOTIN ATTACHMENT.              
JRNL        REF    BIOCHEMISTRY                  V.  49  4687 2010              
JRNL        REFN                   ISSN 1520-4995                               
JRNL        PMID   20443544                                                     
JRNL        DOI    10.1021/BI901612Y                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0036                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.12                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 8711                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.149                           
REMARK   3   R VALUE            (WORKING SET) : 0.148                           
REMARK   3   FREE R VALUE                     : 0.166                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 438                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.54                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 614                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1910                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 33                           
REMARK   3   BIN FREE R VALUE                    : 0.2240                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 242                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 23                                      
REMARK   3   SOLVENT ATOMS            : 58                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.85                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.06000                                             
REMARK   3    B22 (A**2) : -0.06000                                             
REMARK   3    B33 (A**2) : 0.10000                                              
REMARK   3    B12 (A**2) : -0.03000                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.056         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.050         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.027         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.564         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.969                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.966                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   289 ; 0.011 ; 0.023       
REMARK   3   BOND LENGTHS OTHERS               (A):   202 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   389 ; 1.546 ; 2.120       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):   469 ; 0.893 ; 3.018       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):    41 ; 5.668 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):     6 ;25.095 ;26.667       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):    47 ;10.220 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     1 ;10.952 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    50 ; 0.077 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   294 ; 0.005 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):    39 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   188 ; 2.330 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   311 ; 3.823 ; 5.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   101 ; 5.842 ; 7.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):    75 ; 7.248 ;11.000       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS.                                                          
REMARK   4                                                                      
REMARK   4 2JKU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 30-AUG-08.                  
REMARK 100 THE DEPOSITION ID IS D_1290037365.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-JUN-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X10SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97628                            
REMARK 200  MONOCHROMATOR                  : SI (111)                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10251                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.560                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 12.70                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.60                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 13.40                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.44000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.200                              
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 ENTRIES 2D5D, 3BG3                               
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.53                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350, 0.20M NA FORMATE           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 64 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+Y,Z+1/3                                            
REMARK 290       6555   X-Y,X,Z+2/3                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+1/3                                            
REMARK 290      11555   -X+Y,Y,-Z                                               
REMARK 290      12555   X,X-Y,-Z+2/3                                            
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       19.36100            
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       38.72200            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       19.36100            
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       38.72200            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       19.36100            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000       38.72200            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000       19.36100            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       38.72200            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3720 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 4230 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 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 -1.000000  0.000000  0.000000      -56.10700            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  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      HOH A2002  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A2048  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     MET A   610                                                      
REMARK 465     HIS A   611                                                      
REMARK 465     HIS A   612                                                      
REMARK 465     HIS A   613                                                      
REMARK 465     HIS A   614                                                      
REMARK 465     HIS A   615                                                      
REMARK 465     HIS A   616                                                      
REMARK 465     SER A   617                                                      
REMARK 465     SER A   618                                                      
REMARK 465     GLY A   619                                                      
REMARK 465     VAL A   620                                                      
REMARK 465     ASP A   621                                                      
REMARK 465     LEU A   622                                                      
REMARK 465     GLY A   623                                                      
REMARK 465     THR A   624                                                      
REMARK 465     GLU A   625                                                      
REMARK 465     ASN A   626                                                      
REMARK 465     LEU A   627                                                      
REMARK 465     TYR A   628                                                      
REMARK 465     PHE A   629                                                      
REMARK 465     GLN A   630                                                      
REMARK 465     SER A   631                                                      
REMARK 465     MET A   632                                                      
REMARK 465     MET A   668                                                      
REMARK 465     LYS A   669                                                      
REMARK 465     MET A   670                                                      
REMARK 465     GLN A   671                                                      
REMARK 465     ASN A   672                                                      
REMARK 465     SER A   673                                                      
REMARK 465     MET A   674                                                      
REMARK 465     THR A   675                                                      
REMARK 465     ALA A   676                                                      
REMARK 465     GLY A   677                                                      
REMARK 465     LYS A   678                                                      
REMARK 465     THR A   679                                                      
REMARK 465     GLY A   680                                                      
REMARK 465     THR A   681                                                      
REMARK 465     VAL A   682                                                      
REMARK 465     LYS A   683                                                      
REMARK 465     SER A   684                                                      
REMARK 465     VAL A   685                                                      
REMARK 465     HIS A   686                                                      
REMARK 465     CYS A   687                                                      
REMARK 465     GLN A   688                                                      
REMARK 465     ALA A   689                                                      
REMARK 465     GLY A   690                                                      
REMARK 465     ASP A   691                                                      
REMARK 465     THR A   692                                                      
REMARK 465     VAL A   693                                                      
REMARK 465     GLY A   694                                                      
REMARK 465     GLU A   695                                                      
REMARK 465     GLY A   696                                                      
REMARK 465     ASP A   697                                                      
REMARK 465     LEU A   698                                                      
REMARK 465     LEU A   699                                                      
REMARK 465     VAL A   700                                                      
REMARK 465     GLU A   701                                                      
REMARK 465     LEU A   702                                                      
REMARK 465     GLU A   703                                                      
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    SER A   649     O    HOH A  2036              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A2008        DISTANCE =  6.18 ANGSTROMS                       
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     PG4 A 1669                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A 1668                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A 1669                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2CQY   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF B DOMAIN FROM HUMAN PROPIONYL-COACARBOXYLASE   
REMARK 900 ALPHA SUBUNIT                                                        
DBREF  2JKU A  633   703  UNP    P05165   PCCA_HUMAN     633    703             
SEQADV 2JKU MET A  610  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  611  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  612  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  613  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  614  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  615  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU HIS A  616  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU SER A  617  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU SER A  618  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU GLY A  619  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU VAL A  620  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU ASP A  621  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU LEU A  622  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU GLY A  623  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU THR A  624  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU GLU A  625  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU ASN A  626  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU LEU A  627  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU TYR A  628  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU PHE A  629  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU GLN A  630  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU SER A  631  UNP  P05165              EXPRESSION TAG                 
SEQADV 2JKU MET A  632  UNP  P05165              EXPRESSION TAG                 
SEQRES   1 A   94  MET HIS HIS HIS HIS HIS HIS SER SER GLY VAL ASP LEU          
SEQRES   2 A   94  GLY THR GLU ASN LEU TYR PHE GLN SER MET THR SER SER          
SEQRES   3 A   94  VAL LEU ARG SER PRO MET PRO GLY VAL VAL VAL ALA VAL          
SEQRES   4 A   94  SER VAL LYS PRO GLY ASP ALA VAL ALA GLU GLY GLN GLU          
SEQRES   5 A   94  ILE CYS VAL ILE GLU ALA MET LYS MET GLN ASN SER MET          
SEQRES   6 A   94  THR ALA GLY LYS THR GLY THR VAL LYS SER VAL HIS CYS          
SEQRES   7 A   94  GLN ALA GLY ASP THR VAL GLY GLU GLY ASP LEU LEU VAL          
SEQRES   8 A   94  GLU LEU GLU                                                  
HET    PG4  A1668      13                                                       
HET    PG4  A1669      10                                                       
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
FORMUL   2  PG4    2(C8 H18 O5)                                                 
FORMUL   4  HOH   *58(H2 O)                                                     
SHEET    1  AA 2 VAL A 644  VAL A 648  0                                        
SHEET    2  AA 2 CYS A 663  GLU A 666 -1  O  VAL A 664   N  VAL A 646           
SITE     1 AC1  5 SER A 634  VAL A 636  ALA A 647  GLU A 661                    
SITE     2 AC1  5 VAL A 664                                                     
SITE     1 AC2  4 ARG A 638  GLU A 658  GLY A 659  HOH A2058                    
CRYST1   56.107   56.107   58.083  90.00  90.00 120.00 P 64 2 2     12          
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      0.017823  0.010290  0.000000        0.00000                         
SCALE2      0.000000  0.020580  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017217        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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