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Database: PDB
Entry: 5D3J
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HEADER    TRANSCRIPTION                           06-AUG-15   5D3J              
TITLE     FIRST BROMODOMAIN OF BRD4 BOUND TO INHIBITOR XD33                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 43-168;                                       
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    GENE REGULATION, BROMODOMAIN, INHIBITOR, TRANSCRIPTION                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.WOHLWEND,M.HUEGLE                                                   
REVDAT   3   06-SEP-17 5D3J    1       REMARK                                   
REVDAT   2   09-MAR-16 5D3J    1       JRNL                                     
REVDAT   1   20-JAN-16 5D3J    0                                                
JRNL        AUTH   M.HUGLE,X.LUCAS,G.WEITZEL,D.OSTROVSKYI,B.BREIT,S.GERHARDT,   
JRNL        AUTH 2 O.EINSLE,S.GUNTHER,D.WOHLWEND                                
JRNL        TITL   4-ACYL PYRROLE DERIVATIVES YIELD NOVEL VECTORS FOR DESIGNING 
JRNL        TITL 2 INHIBITORS OF THE ACETYL-LYSINE RECOGNITION SITE OF BRD4(1). 
JRNL        REF    J.MED.CHEM.                   V.  59  1518 2016              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   26731611                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.5B01267                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0073                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.60                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 11689                          
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) : 0.180                           
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1296                            
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) : 1.70                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.74                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 851                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2740                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 82                           
REMARK   3   BIN FREE R VALUE                    : 0.2560                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1055                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 148                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.71                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.45000                                              
REMARK   3    B33 (A**2) : -0.45000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.136         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.119         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.078         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.509         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.959                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.945                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1147 ; 0.010 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1571 ; 1.355 ; 1.998       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   133 ; 4.377 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    56 ;36.157 ;26.071       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   200 ;13.215 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     3 ;11.089 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   163 ; 0.083 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   903 ; 0.007 ; 0.022       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
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):   523 ; 0.393 ; 0.899       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   659 ; 0.659 ; 1.342       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   624 ; 0.748 ; 1.033       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  4997 ; 3.396 ; 9.362       
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  : 9                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    43        A    49                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3993  60.5266   7.6339              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0385 T22:   0.0638                                     
REMARK   3      T33:   0.0437 T12:  -0.0133                                     
REMARK   3      T13:  -0.0291 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.5708 L22:   7.3062                                     
REMARK   3      L33:   9.1287 L12:  -1.6854                                     
REMARK   3      L13:  -8.1836 L23:   0.4843                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0261 S12:   0.4228 S13:  -0.0573                       
REMARK   3      S21:   0.0749 S22:  -0.0638 S23:   0.1553                       
REMARK   3      S31:   0.1849 S32:  -0.5247 S33:   0.0377                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    50        A    56                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.5418  56.9483  -6.1771              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1162 T22:   0.2027                                     
REMARK   3      T33:   0.2141 T12:  -0.0462                                     
REMARK   3      T13:  -0.0223 T23:  -0.0074                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.4113 L22:   0.0597                                     
REMARK   3      L33:  11.2071 L12:  -0.4581                                     
REMARK   3      L13:  -3.9817 L23:   0.5273                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0533 S12:   0.4202 S13:   0.7322                       
REMARK   3      S21:   0.0011 S22:  -0.0947 S23:  -0.0500                       
REMARK   3      S31:  -0.7724 S32:  -0.5671 S33:   0.0413                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    57        A    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  22.4216  50.3333   2.3599              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0426 T22:   0.0330                                     
REMARK   3      T33:   0.0685 T12:  -0.0013                                     
REMARK   3      T13:   0.0186 T23:  -0.0334                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6529 L22:   2.3747                                     
REMARK   3      L33:   8.4189 L12:   0.1285                                     
REMARK   3      L13:   1.5156 L23:  -2.2175                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0165 S12:   0.1363 S13:  -0.1465                       
REMARK   3      S21:  -0.1216 S22:   0.0237 S23:  -0.0881                       
REMARK   3      S31:   0.2094 S32:   0.2847 S33:  -0.0072                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    70        A    86                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.0960  51.3738  18.4940              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0544 T22:   0.0047                                     
REMARK   3      T33:   0.0214 T12:   0.0019                                     
REMARK   3      T13:  -0.0030 T23:   0.0094                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5937 L22:   2.1331                                     
REMARK   3      L33:   2.5532 L12:  -1.2540                                     
REMARK   3      L13:  -0.1237 L23:   0.1375                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0243 S12:  -0.1726 S13:  -0.3344                       
REMARK   3      S21:   0.1453 S22:   0.0048 S23:  -0.0144                       
REMARK   3      S31:   0.2874 S32:   0.0215 S33:  -0.0291                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    87        A   103                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.4991  64.9383  17.3845              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0348 T22:   0.0698                                     
REMARK   3      T33:   0.0404 T12:   0.0221                                     
REMARK   3      T13:   0.0078 T23:   0.0013                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6962 L22:   4.7473                                     
REMARK   3      L33:   6.0885 L12:   3.2275                                     
REMARK   3      L13:  -4.2758 L23:  -2.3069                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0146 S12:   0.0556 S13:   0.0180                       
REMARK   3      S21:   0.1922 S22:   0.0467 S23:   0.3170                       
REMARK   3      S31:  -0.2137 S32:  -0.2861 S33:  -0.0613                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   104        A   133                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.4467  57.6290   6.0896              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0285 T22:   0.0427                                     
REMARK   3      T33:   0.0096 T12:  -0.0328                                     
REMARK   3      T13:  -0.0150 T23:   0.0174                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7250 L22:   0.5660                                     
REMARK   3      L33:   5.0370 L12:  -1.0963                                     
REMARK   3      L13:  -2.6656 L23:   1.6087                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0224 S12:   0.0949 S13:   0.0042                       
REMARK   3      S21:  -0.0355 S22:   0.0027 S23:   0.0006                       
REMARK   3      S31:  -0.0855 S32:   0.0043 S33:  -0.0252                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   134        A   150                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.9100  65.1614  24.1860              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0209 T22:   0.0560                                     
REMARK   3      T33:   0.0019 T12:  -0.0046                                     
REMARK   3      T13:  -0.0038 T23:  -0.0012                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4618 L22:   2.8834                                     
REMARK   3      L33:   5.2373 L12:   0.0876                                     
REMARK   3      L13:   1.8401 L23:  -0.6588                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0006 S12:  -0.1666 S13:   0.0189                       
REMARK   3      S21:   0.2063 S22:  -0.0240 S23:  -0.0093                       
REMARK   3      S31:  -0.0426 S32:  -0.0280 S33:   0.0234                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   151        A   162                          
REMARK   3    ORIGIN FOR THE GROUP (A):  23.5240  57.4380  18.3874              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0412 T22:   0.0566                                     
REMARK   3      T33:   0.0550 T12:  -0.0069                                     
REMARK   3      T13:  -0.0376 T23:  -0.0012                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.5120 L22:   3.8548                                     
REMARK   3      L33:   9.7059 L12:  -2.8212                                     
REMARK   3      L13:  -7.8916 L23:   1.4535                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0191 S12:  -0.1738 S13:   0.1631                       
REMARK   3      S21:   0.0421 S22:   0.1168 S23:  -0.3046                       
REMARK   3      S31:  -0.0346 S32:   0.3428 S33:  -0.1359                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   163        A   168                          
REMARK   3    ORIGIN FOR THE GROUP (A):  30.5806  54.8874   3.7331              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1457 T22:   0.1645                                     
REMARK   3      T33:   0.1861 T12:  -0.0000                                     
REMARK   3      T13:   0.0106 T23:   0.0041                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2414 L22:   5.0978                                     
REMARK   3      L33:   8.9820 L12:  -0.4712                                     
REMARK   3      L13:   1.0415 L23:   1.3469                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2262 S12:   0.2108 S13:  -0.0785                       
REMARK   3      S21:  -0.3625 S22:  -0.1746 S23:  -0.0672                       
REMARK   3      S31:   0.4583 S32:   0.3307 S33:   0.4008                       
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 USED IF PRESENT IN    
REMARK   3  THE INPUT                                                           
REMARK   4                                                                      
REMARK   4 5D3J COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 07-AUG-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000212614.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-DEC-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
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 MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.3.21                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14195                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 32.600                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.07700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.74                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.50500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: PHASER 2.5.6                                          
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.72                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.88                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG3350, HEPES, MAGNESIUM CHLORIDE,      
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
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                                                                      
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       19.64500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       29.07500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.76000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       29.07500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.64500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.76000            
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 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 7820 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 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 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   OD1  ASP A    96     O    HOH A   301              2.15            
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 L33 A 201                 
DBREF  5D3J A   43   168  UNP    O60885   BRD4_HUMAN      43    168             
SEQADV 5D3J MET A   43  UNP  O60885    THR    43 ENGINEERED MUTATION            
SEQRES   1 A  126  MET ASN PRO PRO PRO PRO GLU THR SER ASN PRO ASN LYS          
SEQRES   2 A  126  PRO LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU ARG          
SEQRES   3 A  126  VAL VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA TRP          
SEQRES   4 A  126  PRO PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN LEU          
SEQRES   5 A  126  PRO ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP MET          
SEQRES   6 A  126  GLY THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR TRP          
SEQRES   7 A  126  ASN ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET PHE          
SEQRES   8 A  126  THR ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP ILE          
SEQRES   9 A  126  VAL LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU GLN          
SEQRES  10 A  126  LYS ILE ASN GLU LEU PRO THR GLU GLU                          
HET    L33  A 201      28                                                       
HETNAM     L33 4-ACETYL-N-[3-(DIETHYLSULFAMOYL)PHENYL]-3-ETHYL-5-               
HETNAM   2 L33  METHYL-1H-PYRROLE-2-CARBOXAMIDE                                 
FORMUL   2  L33    C20 H27 N3 O4 S                                              
FORMUL   3  HOH   *148(H2 O)                                                    
HELIX    1 AA1 THR A   60  VAL A   69  1                                  10    
HELIX    2 AA2 VAL A   69  LYS A   76  1                                   8    
HELIX    3 AA3 ALA A   80  GLN A   84  5                                   5    
HELIX    4 AA4 ASP A   96  ILE A  101  1                                   6    
HELIX    5 AA5 ASP A  106  ASN A  116  1                                  11    
HELIX    6 AA6 ASN A  121  ASN A  140  1                                  20    
HELIX    7 AA7 ASP A  144  ASN A  162  1                                  19    
SITE     1 AC1  9 PRO A  82  VAL A  87  LYS A  91  LEU A  92                    
SITE     2 AC1  9 ASN A 117  ASN A 140  HOH A 319  HOH A 353                    
SITE     3 AC1  9 HOH A 382                                                     
CRYST1   39.290   49.520   58.150  90.00  90.00  90.00 P 21 21 21    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      0.025452  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020194  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017197        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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