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Database: PDB
Entry: 5BNG
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HEADER    PROTEIN/DNA                             26-MAY-15   5BNG              
TITLE     MONOMER OF TALE TYPE HOMEOBOX TRANSCRIPTION FACTOR MEIS1 COMPLEXES    
TITLE    2 WITH SPECIFIC DNA                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HOMEOBOX PROTEIN MEIS2;                                    
COMPND   3 CHAIN: B, A;                                                         
COMPND   4 FRAGMENT: RESIDUES 283-342;                                          
COMPND   5 SYNONYM: MEIS1-RELATED PROTEIN 1;                                    
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: DNA (5'-D(P*TP*TP*AP*GP*CP*TP*GP*TP*CP*A)-3');             
COMPND   9 CHAIN: L;                                                            
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: DNA (5'-D(P*TP*GP*AP*CP*AP*GP*CP*TP*AP*A-3');              
COMPND  13 CHAIN: M;                                                            
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 MOL_ID: 4;                                                           
COMPND  16 MOLECULE: DNA (5'-D(P*AP*AP*TP*TP*AP*GP*CP*TP*GP*TP*CP*A)-3');       
COMPND  17 CHAIN: C;                                                            
COMPND  18 ENGINEERED: YES;                                                     
COMPND  19 MOL_ID: 5;                                                           
COMPND  20 MOLECULE: DNA (5'-D(P*TP*GP*AP*CP*AP*GP*CP*TP*AP*A)-3');             
COMPND  21 CHAIN: D;                                                            
COMPND  22 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: MEIS2, MRG1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: PLYSS;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETG20A;                                  
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 MOL_ID: 3;                                                           
SOURCE  16 SYNTHETIC: YES;                                                      
SOURCE  17 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  18 ORGANISM_TAXID: 9606;                                                
SOURCE  19 MOL_ID: 4;                                                           
SOURCE  20 SYNTHETIC: YES;                                                      
SOURCE  21 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  22 ORGANISM_TAXID: 9606;                                                
SOURCE  23 MOL_ID: 5;                                                           
SOURCE  24 SYNTHETIC: YES;                                                      
SOURCE  25 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  26 ORGANISM_TAXID: 9606                                                 
KEYWDS    PROTEIN-DNA COMPLEX, TRANSCRIPTION FACTOR, TALE TYPE HOMEOBOX PROTEIN 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.MORGUNOVA,A.JOLMA,Y.YIN,K.NITTA,K.DAVE,A.POPOV,M.TAIPALE,M.ENGE,    
AUTHOR   2 T.KIVIOJA,J.TAIPALE                                                  
REVDAT   3   02-DEC-15 5BNG    1       JRNL                                     
REVDAT   2   18-NOV-15 5BNG    1       JRNL                                     
REVDAT   1   04-NOV-15 5BNG    0                                                
JRNL        AUTH   A.JOLMA,Y.YIN,K.R.NITTA,K.DAVE,A.POPOV,M.TAIPALE,M.ENGE,     
JRNL        AUTH 2 T.KIVIOJA,E.MORGUNOVA,J.TAIPALE                              
JRNL        TITL   DNA-DEPENDENT FORMATION OF TRANSCRIPTION FACTOR PAIRS ALTERS 
JRNL        TITL 2 THEIR BINDING SPECIFICITY.                                   
JRNL        REF    NATURE                        V. 527   384 2015              
JRNL        REFN                   ESSN 1476-4687                               
JRNL        PMID   26550823                                                     
JRNL        DOI    10.1038/NATURE15518                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.92                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.410                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 7190                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.345                           
REMARK   3   R VALUE            (WORKING SET) : 0.343                           
REMARK   3   FREE R VALUE                     : 0.388                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 302                             
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  4.4021 -  3.5002    1.00     3453   155  0.3462 0.4032        
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              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.650            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 44.910           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 56.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 88.22                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.004           2026                                  
REMARK   3   ANGLE     :  0.727           2922                                  
REMARK   3   CHIRALITY :  0.036            327                                  
REMARK   3   PLANARITY :  0.003            221                                  
REMARK   3   DIHEDRAL  : 24.063            807                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 6                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 5 THROUGH 64 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.7792  11.7004   6.2853              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5081 T22:   0.2111                                     
REMARK   3      T33:   0.3263 T12:   0.0019                                     
REMARK   3      T13:  -0.0723 T23:  -0.0627                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5181 L22:   0.6699                                     
REMARK   3      L33:   0.1253 L12:  -0.8288                                     
REMARK   3      L13:   0.0415 L23:   0.1217                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3678 S12:  -0.4227 S13:  -0.2138                       
REMARK   3      S21:  -0.1626 S22:   0.6565 S23:   0.0800                       
REMARK   3      S31:  -0.1493 S32:   0.1063 S33:   0.1923                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 6 THROUGH 64 )                    
REMARK   3    ORIGIN FOR THE GROUP (A): -22.0355  42.5940   6.7413              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4851 T22:   0.6792                                     
REMARK   3      T33:   0.6893 T12:   0.0301                                     
REMARK   3      T13:  -0.1355 T23:  -0.0357                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0149 L22:   1.7139                                     
REMARK   3      L33:   0.9997 L12:  -0.0259                                     
REMARK   3      L13:  -0.1718 L23:  -0.8544                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0360 S12:   1.3307 S13:  -0.5318                       
REMARK   3      S21:   0.3448 S22:  -0.0307 S23:  -0.1262                       
REMARK   3      S31:  -0.1934 S32:   0.1738 S33:  -0.0428                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'L' AND (RESID 26 THROUGH 35 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   2.4454  22.4079  15.3042              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5153 T22:   0.6669                                     
REMARK   3      T33:   0.5003 T12:   0.0412                                     
REMARK   3      T13:  -0.0728 T23:  -0.0515                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5952 L22:   1.3379                                     
REMARK   3      L33:   0.3107 L12:  -0.1583                                     
REMARK   3      L13:   0.9119 L23:   0.0940                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1198 S12:   0.2697 S13:   0.9974                       
REMARK   3      S21:  -0.2111 S22:  -0.3328 S23:   0.0377                       
REMARK   3      S31:   0.2999 S32:   0.7241 S33:  -0.4903                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'M' AND (RESID 4 THROUGH 13 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   2.6484  22.0833  16.1472              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.9110 T22:   1.3283                                     
REMARK   3      T33:   1.2112 T12:  -0.1765                                     
REMARK   3      T13:  -0.0018 T23:  -0.3871                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1015 L22:   0.4820                                     
REMARK   3      L33:   0.1074 L12:  -0.2333                                     
REMARK   3      L13:   0.1398 L23:  -0.2682                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1219 S12:  -0.2085 S13:   1.8649                       
REMARK   3      S21:   0.8126 S22:   0.5769 S23:  -1.1832                       
REMARK   3      S31:   0.5856 S32:  -0.5832 S33:   0.0094                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 26 THROUGH 35 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -11.0341  46.1383  16.5672              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7026 T22:   0.7697                                     
REMARK   3      T33:   0.4281 T12:   0.0601                                     
REMARK   3      T13:  -0.0549 T23:   0.0318                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3426 L22:   0.6305                                     
REMARK   3      L33:   2.3150 L12:  -1.6865                                     
REMARK   3      L13:  -0.9816 L23:   0.8049                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.8927 S12:  -1.9384 S13:   0.0825                       
REMARK   3      S21:   0.0364 S22:   0.2548 S23:  -0.0796                       
REMARK   3      S31:  -0.1131 S32:  -0.1169 S33:   1.6924                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 4 THROUGH 13 )                    
REMARK   3    ORIGIN FOR THE GROUP (A): -10.9388  45.6975  17.1356              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.1217 T22:   1.2501                                     
REMARK   3      T33:   0.6933 T12:  -0.5919                                     
REMARK   3      T13:  -0.0462 T23:  -0.0675                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8579 L22:   0.8233                                     
REMARK   3      L33:   0.5447 L12:  -1.0905                                     
REMARK   3      L13:  -0.3432 L23:  -0.0926                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3543 S12:  -1.5593 S13:  -0.2442                       
REMARK   3      S21:   0.6324 S22:   0.0833 S23:  -0.4350                       
REMARK   3      S31:  -0.0885 S32:  -0.4260 S33:   0.0206                       
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 5BNG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-MAY-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000210210.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-MAR-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7-7.5                              
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.006370                           
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9233                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.230                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 42.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 1.100                              
REMARK 200  R MERGE                    (I) : 0.34000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.23                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.35                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 9.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.300                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.75                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, MAGNESIUM CHLORIDE, PEG 400,   
REMARK 280  HEPES, PH 7.09, VAPOR DIFFUSION, 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       22.95000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       53.97000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.97000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       53.97000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.95000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.97000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2230 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7960 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, L, M                               
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                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2130 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7990 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C, D                               
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 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     PHE A     5                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500     DC M  15   O4' -  C1' -  N1  ANGL. DEV. =   3.7 DEGREES          
REMARK 500     DA C  25   O4' -  C1' -  N9  ANGL. DEV. =   2.1 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    HIS B  20       56.10   -144.92                                   
REMARK 500    PRO B  24       20.14    -77.27                                   
REMARK 500    LYS A   7      -79.84    -82.01                                   
REMARK 500    HIS A  23       68.63   -160.87                                   
REMARK 500    SER A  27     -146.99    -75.97                                   
REMARK 500    ALA A  35      -73.38    -95.86                                   
REMARK 500    ASP A  37     -107.11     87.73                                   
REMARK 500    LEU A  40      114.92     68.84                                   
REMARK 500    THR A  41       77.19   -173.26                                   
REMARK 500    ARG A  54       20.93    -79.06                                   
REMARK 500    ARG A  55      -26.56   -141.95                                   
REMARK 500    VAL A  57      -66.15    -91.56                                   
REMARK 500    GLN A  63      -90.23     52.22                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ASP A   37     THR A   38                 -142.93                    
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 B 110        DISTANCE =  8.11 ANGSTROMS                       
REMARK 525    HOH L 102        DISTANCE =  7.05 ANGSTROMS                       
REMARK 525    HOH M 107        DISTANCE =  6.55 ANGSTROMS                       
REMARK 525    HOH M 108        DISTANCE = 10.73 ANGSTROMS                       
REMARK 525    HOH A 107        DISTANCE =  5.98 ANGSTROMS                       
REMARK 525    HOH A 108        DISTANCE =  7.57 ANGSTROMS                       
REMARK 525    HOH A 109        DISTANCE =  7.62 ANGSTROMS                       
DBREF  5BNG B    5    64  UNP    O14770   MEIS2_HUMAN    283    342             
DBREF  5BNG L   26    35  PDB    5BNG     5BNG            26     35             
DBREF  5BNG M    4    16  PDB    5BNG     5BNG             4     16             
DBREF  5BNG A    5    64  UNP    O14770   MEIS2_HUMAN    283    342             
DBREF  5BNG C   24    35  PDB    5BNG     5BNG            24     35             
DBREF  5BNG D    4    13  PDB    5BNG     5BNG             4     13             
SEQRES   1 B   60  PHE PRO LYS VAL ALA THR ASN ILE MET ARG ALA TRP LEU          
SEQRES   2 B   60  PHE GLN HIS LEU THR HIS PRO TYR PRO SER GLU GLU GLN          
SEQRES   3 B   60  LYS LYS GLN LEU ALA GLN ASP THR GLY LEU THR ILE LEU          
SEQRES   4 B   60  GLN VAL ASN ASN TRP PHE ILE ASN ALA ARG ARG ARG ILE          
SEQRES   5 B   60  VAL GLN PRO MET ILE ASP GLN SER                              
SEQRES   1 L   10   DT  DT  DA  DG  DC  DT  DG  DT  DC  DA                      
SEQRES   1 M   12   DT  DG  DA  DC  DA  DG  DC  DT  DA  DA  DC  DG              
SEQRES   1 A   60  PHE PRO LYS VAL ALA THR ASN ILE MET ARG ALA TRP LEU          
SEQRES   2 A   60  PHE GLN HIS LEU THR HIS PRO TYR PRO SER GLU GLU GLN          
SEQRES   3 A   60  LYS LYS GLN LEU ALA GLN ASP THR GLY LEU THR ILE LEU          
SEQRES   4 A   60  GLN VAL ASN ASN TRP PHE ILE ASN ALA ARG ARG ARG ILE          
SEQRES   5 A   60  VAL GLN PRO MET ILE ASP GLN SER                              
SEQRES   1 C   12   DG  DA  DT  DT  DA  DG  DC  DT  DG  DT  DC  DA              
SEQRES   1 D   10   DT  DG  DA  DC  DA  DG  DC  DT  DA  DA                      
FORMUL   7  HOH   *33(H2 O)                                                     
HELIX    1 AA1 PRO B    6  GLN B   19  1                                  14    
HELIX    2 AA2 SER B   27  GLY B   39  1                                  13    
HELIX    3 AA3 THR B   41  ILE B   56  1                                  16    
HELIX    4 AA4 ILE B   56  SER B   64  1                                   9    
HELIX    5 AA5 VAL A    8  PHE A   18  1                                  11    
HELIX    6 AA6 GLN A   19  LEU A   21  5                                   3    
HELIX    7 AA7 GLU A   28  LEU A   34  1                                   7    
HELIX    8 AA8 THR A   41  VAL A   57  1                                  17    
HELIX    9 AA9 VAL A   57  GLN A   63  1                                   7    
CISPEP   1 ALA A   35    GLN A   36          0         5.16                     
CISPEP   2 LEU A   40    THR A   41          0        16.89                     
CRYST1   45.900   59.940  107.940  90.00  90.00  90.00 P 21 21 21    8          
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      0.021786  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016683  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009264        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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