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Database: PDB
Entry: 3D7B
LinkDB: 3D7B
Original site: 3D7B 
HEADER    HYDROLASE                               21-MAY-08   3D7B              
TITLE     THE RIBONUCLEASE A- 5'-DEOXY-5'-N-PYRROLIDINOURIDINE COMPLEX          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RIBONUCLEASE PANCREATIC;                                   
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: RNASE 1, RNASE A;                                           
COMPND   5 EC: 3.1.27.5                                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
SOURCE   3 ORGANISM_COMMON: BOVINE;                                             
SOURCE   4 ORGANISM_TAXID: 9913                                                 
KEYWDS    HYDROLASE, RIBONUCLEASE A, LIGAND, ENDONUCLEASE, GLYCATION,           
KEYWDS   2 GLYCOPROTEIN, NUCLEASE, SECRETED                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.D.LEONIDAS,S.E.ZOGRAPHOS,N.G.OIKONOMAKOS                            
REVDAT   4   30-AUG-23 3D7B    1       REMARK                                   
REVDAT   3   13-JUL-11 3D7B    1       VERSN                                    
REVDAT   2   30-JUN-09 3D7B    1       JRNL                                     
REVDAT   1   10-FEB-09 3D7B    0                                                
JRNL        AUTH   A.SAMANTA,D.D.LEONIDAS,S.DASGUPTA,T.PATHAK,S.E.ZOGRAPHOS,    
JRNL        AUTH 2 N.G.OIKONOMAKOS                                              
JRNL        TITL   MORPHOLINO, PIPERIDINO, AND PYRROLIDINO DERIVATIVES OF       
JRNL        TITL 2 PYRIMIDINE NUCLEOSIDES AS INHIBITORS OF RIBONUCLEASE A:      
JRNL        TITL 3 SYNTHESIS, BIOCHEMICAL, AND CRYSTALLOGRAPHIC EVALUATION.     
JRNL        REF    J.MED.CHEM.                   V.  52   932 2009              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   19173562                                                     
JRNL        DOI    10.1021/JM800724T                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.3.0037                                      
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) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 28676                          
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) : 0.179                           
REMARK   3   FREE R VALUE                     : 0.213                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1519                            
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) : 1.60                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.64                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2062                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 93.85                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2130                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 105                          
REMARK   3   BIN FREE R VALUE                    : 0.2520                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1902                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 47                                      
REMARK   3   SOLVENT ATOMS            : 346                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.92                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.07000                                             
REMARK   3    B22 (A**2) : 0.36000                                              
REMARK   3    B33 (A**2) : -0.29000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.05000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.101         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.100         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.054         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.880         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.956                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.937                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1998 ; 0.007 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2707 ; 1.429 ; 1.951       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   246 ; 5.757 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    89 ;35.003 ;25.169       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   339 ;10.903 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     8 ;11.107 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   298 ; 0.135 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1505 ; 0.004 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   930 ; 0.182 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1379 ; 0.292 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   282 ; 0.124 ; 0.200       
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):    71 ; 0.162 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    44 ; 0.130 ; 0.200       
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):  1275 ; 0.479 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2022 ; 0.808 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   800 ; 1.354 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   685 ; 2.214 ; 4.500       
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  : 8                                          
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     1        A    22                          
REMARK   3    ORIGIN FOR THE GROUP (A):  28.9442   5.8612   6.9621              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0885 T22:   0.0782                                     
REMARK   3      T33:   0.0198 T12:   0.0148                                     
REMARK   3      T13:   0.0275 T23:   0.0402                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2363 L22:   3.1131                                     
REMARK   3      L33:   7.1260 L12:  -0.2955                                     
REMARK   3      L13:   0.2381 L23:   0.5183                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1832 S12:   0.2702 S13:  -0.0779                       
REMARK   3      S21:  -0.2240 S22:  -0.0276 S23:  -0.0835                       
REMARK   3      S31:  -0.1554 S32:  -0.1291 S33:  -0.1556                       
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    23        A    78                          
REMARK   3    ORIGIN FOR THE GROUP (A):  30.5230   0.5017  11.4167              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0367 T22:   0.0464                                     
REMARK   3      T33:   0.0417 T12:  -0.0050                                     
REMARK   3      T13:   0.0056 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2456 L22:   0.6582                                     
REMARK   3      L33:   1.9312 L12:  -0.0224                                     
REMARK   3      L13:  -0.2646 L23:   0.0209                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0251 S12:   0.1990 S13:  -0.0067                       
REMARK   3      S21:  -0.0823 S22:   0.0516 S23:  -0.1014                       
REMARK   3      S31:  -0.0582 S32:  -0.0748 S33:  -0.0767                       
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    79        A    99                          
REMARK   3    ORIGIN FOR THE GROUP (A):  38.8614  -4.7361   1.2183              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0399 T22:   0.0356                                     
REMARK   3      T33:   0.0325 T12:  -0.0146                                     
REMARK   3      T13:   0.0344 T23:  -0.0659                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.1095 L22:   0.3529                                     
REMARK   3      L33:   3.7750 L12:   1.0866                                     
REMARK   3      L13:  -4.5419 L23:  -0.9585                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2360 S12:   0.1428 S13:  -0.3859                       
REMARK   3      S21:  -0.1360 S22:   0.0918 S23:  -0.2320                       
REMARK   3      S31:   0.4232 S32:   0.1447 S33:   0.1441                       
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   100        A   124                          
REMARK   3    ORIGIN FOR THE GROUP (A):  28.4799   0.2141  16.6040              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0449 T22:   0.0531                                     
REMARK   3      T33:   0.0386 T12:  -0.0085                                     
REMARK   3      T13:  -0.0055 T23:   0.0170                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8822 L22:   2.5170                                     
REMARK   3      L33:   2.2527 L12:   0.5309                                     
REMARK   3      L13:  -0.1247 L23:   0.5860                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0309 S12:   0.1174 S13:  -0.0446                       
REMARK   3      S21:  -0.1138 S22:   0.0735 S23:  -0.0405                       
REMARK   3      S31:   0.0409 S32:  -0.2176 S33:  -0.0425                       
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 :   B     1        B    17                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.0988  -3.4937  29.6479              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0215 T22:   0.0756                                     
REMARK   3      T33:   0.0244 T12:  -0.0194                                     
REMARK   3      T13:   0.0036 T23:  -0.0159                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9020 L22:   1.9840                                     
REMARK   3      L33:   5.0908 L12:   0.0224                                     
REMARK   3      L13:   0.4451 L23:   0.5191                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0751 S12:   0.3302 S13:  -0.0529                       
REMARK   3      S21:   0.0098 S22:   0.1946 S23:  -0.0771                       
REMARK   3      S31:   0.0177 S32:   0.1842 S33:  -0.1196                       
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 :   B    18        B    39                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.8809  -0.2244  19.7025              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0913 T22:   0.1576                                     
REMARK   3      T33:  -0.0690 T12:  -0.0828                                     
REMARK   3      T13:  -0.0287 T23:   0.0442                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1660 L22:   6.3901                                     
REMARK   3      L33:   2.5041 L12:  -1.6594                                     
REMARK   3      L13:   1.2704 L23:   1.4569                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3056 S12:   0.7755 S13:   0.1635                       
REMARK   3      S21:  -0.6253 S22:   0.1698 S23:   0.0946                       
REMARK   3      S31:  -0.3298 S32:   0.1845 S33:   0.1358                       
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 :   B    40        B   101                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0671   1.0194  32.7640              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0398 T22:   0.0133                                     
REMARK   3      T33:   0.0649 T12:  -0.0133                                     
REMARK   3      T13:  -0.0137 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2995 L22:   0.8021                                     
REMARK   3      L33:   0.9996 L12:   0.2172                                     
REMARK   3      L13:   0.5538 L23:   0.8198                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0897 S12:   0.1228 S13:  -0.0172                       
REMARK   3      S21:  -0.1339 S22:   0.0064 S23:   0.0989                       
REMARK   3      S31:  -0.0777 S32:  -0.0290 S33:   0.0833                       
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 :   B   102        B   124                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2267  -0.1423  39.4306              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0534 T22:   0.0219                                     
REMARK   3      T33:   0.0564 T12:  -0.0146                                     
REMARK   3      T13:  -0.0088 T23:   0.0000                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8182 L22:   2.2597                                     
REMARK   3      L33:   2.2533 L12:  -0.8513                                     
REMARK   3      L13:   0.6019 L23:  -0.2672                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0452 S12:   0.0684 S13:  -0.0603                       
REMARK   3      S21:  -0.0802 S22:  -0.0101 S23:   0.1639                       
REMARK   3      S31:  -0.0156 S32:  -0.0246 S33:   0.0553                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
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 3D7B COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAY-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000047682.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-NOV-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SRS                                
REMARK 200  BEAMLINE                       : PX9.6                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.92                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 30196                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.05100                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.64                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.30                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.17400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: REFMAC                                                
REMARK 200 STARTING MODEL: PDB ENTRY: 2G8Q                                      
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.75                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, SODIUM CITRATE, PH 5.5,        
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       49.97950            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       16.27000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       49.97950            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       16.27000            
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 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
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   OG   SER A    59     O    HOH A   213              2.07            
REMARK 500   O    HOH A   217     O    HOH B   386              2.17            
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 A  48       64.06   -102.09                                   
REMARK 500    GLN A  60     -138.18    -98.05                                   
REMARK 500    HIS B  48       62.89   -104.94                                   
REMARK 500    GLN B  60     -130.80   -104.58                                   
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 FLC A 125                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FLC A 126                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE U4S A 127                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3D6O   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3D6P   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3D6Q   RELATED DB: PDB                                   
DBREF  3D7B A    1   124  UNP    P61823   RNAS1_BOVIN     27    150             
DBREF  3D7B B    1   124  UNP    P61823   RNAS1_BOVIN     27    150             
SEQRES   1 A  124  LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS MET          
SEQRES   2 A  124  ASP SER SER THR SER ALA ALA SER SER SER ASN TYR CYS          
SEQRES   3 A  124  ASN GLN MET MET LYS SER ARG ASN LEU THR LYS ASP ARG          
SEQRES   4 A  124  CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SER LEU ALA          
SEQRES   5 A  124  ASP VAL GLN ALA VAL CYS SER GLN LYS ASN VAL ALA CYS          
SEQRES   6 A  124  LYS ASN GLY GLN THR ASN CYS TYR GLN SER TYR SER THR          
SEQRES   7 A  124  MET SER ILE THR ASP CYS ARG GLU THR GLY SER SER LYS          
SEQRES   8 A  124  TYR PRO ASN CYS ALA TYR LYS THR THR GLN ALA ASN LYS          
SEQRES   9 A  124  HIS ILE ILE VAL ALA CYS GLU GLY ASN PRO TYR VAL PRO          
SEQRES  10 A  124  VAL HIS PHE ASP ALA SER VAL                                  
SEQRES   1 B  124  LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS MET          
SEQRES   2 B  124  ASP SER SER THR SER ALA ALA SER SER SER ASN TYR CYS          
SEQRES   3 B  124  ASN GLN MET MET LYS SER ARG ASN LEU THR LYS ASP ARG          
SEQRES   4 B  124  CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SER LEU ALA          
SEQRES   5 B  124  ASP VAL GLN ALA VAL CYS SER GLN LYS ASN VAL ALA CYS          
SEQRES   6 B  124  LYS ASN GLY GLN THR ASN CYS TYR GLN SER TYR SER THR          
SEQRES   7 B  124  MET SER ILE THR ASP CYS ARG GLU THR GLY SER SER LYS          
SEQRES   8 B  124  TYR PRO ASN CYS ALA TYR LYS THR THR GLN ALA ASN LYS          
SEQRES   9 B  124  HIS ILE ILE VAL ALA CYS GLU GLY ASN PRO TYR VAL PRO          
SEQRES  10 B  124  VAL HIS PHE ASP ALA SER VAL                                  
HET    FLC  A 125      13                                                       
HET    FLC  A 126      13                                                       
HET    U4S  A 127      21                                                       
HETNAM     FLC CITRATE ANION                                                    
HETNAM     U4S 1-(5-DEOXY-5-PYRROLIDIN-1-YL-ALPHA-L-ARABINOFURANOSYL)           
HETNAM   2 U4S  PYRIMIDINE-2,4(1H,3H)-DIONE                                     
FORMUL   3  FLC    2(C6 H5 O7 3-)                                               
FORMUL   5  U4S    C13 H19 N3 O5                                                
FORMUL   6  HOH   *346(H2 O)                                                    
HELIX    1   1 THR A    3  MET A   13  1                                  11    
HELIX    2   2 ASN A   24  ARG A   33  1                                  10    
HELIX    3   3 SER A   50  VAL A   57  1                                   8    
HELIX    4   4 CYS A   58  GLN A   60  5                                   3    
HELIX    5   5 THR B    3  MET B   13  1                                  11    
HELIX    6   6 ASN B   24  ARG B   33  1                                  10    
HELIX    7   7 SER B   50  VAL B   57  1                                   8    
HELIX    8   8 CYS B   58  GLN B   60  5                                   3    
SHEET    1   A 5 VAL A  43  VAL A  47  0                                        
SHEET    2   A 5 MET A  79  GLU A  86 -1  O  THR A  82   N  PHE A  46           
SHEET    3   A 5 TYR A  97  GLU A 111 -1  O  THR A 100   N  ASP A  83           
SHEET    4   A 5 CYS A  72  GLN A  74 -1  N  TYR A  73   O  VAL A 108           
SHEET    5   A 5 LYS A  61  VAL A  63 -1  N  LYS A  61   O  GLN A  74           
SHEET    1   B 4 VAL A  43  VAL A  47  0                                        
SHEET    2   B 4 MET A  79  GLU A  86 -1  O  THR A  82   N  PHE A  46           
SHEET    3   B 4 TYR A  97  GLU A 111 -1  O  THR A 100   N  ASP A  83           
SHEET    4   B 4 VAL A 116  VAL A 124 -1  O  VAL A 118   N  ALA A 109           
SHEET    1   C 5 VAL B  43  VAL B  47  0                                        
SHEET    2   C 5 MET B  79  GLU B  86 -1  O  CYS B  84   N  ASN B  44           
SHEET    3   C 5 TYR B  97  GLU B 111 -1  O  THR B 100   N  ASP B  83           
SHEET    4   C 5 CYS B  72  GLN B  74 -1  N  TYR B  73   O  VAL B 108           
SHEET    5   C 5 LYS B  61  VAL B  63 -1  N  LYS B  61   O  GLN B  74           
SHEET    1   D 4 VAL B  43  VAL B  47  0                                        
SHEET    2   D 4 MET B  79  GLU B  86 -1  O  CYS B  84   N  ASN B  44           
SHEET    3   D 4 TYR B  97  GLU B 111 -1  O  THR B 100   N  ASP B  83           
SHEET    4   D 4 VAL B 116  VAL B 124 -1  O  VAL B 118   N  ALA B 109           
SSBOND   1 CYS A   26    CYS A   84                          1555   1555  2.03  
SSBOND   2 CYS A   40    CYS A   95                          1555   1555  2.02  
SSBOND   3 CYS A   58    CYS A  110                          1555   1555  2.03  
SSBOND   4 CYS A   65    CYS A   72                          1555   1555  2.04  
SSBOND   5 CYS B   26    CYS B   84                          1555   1555  2.04  
SSBOND   6 CYS B   40    CYS B   95                          1555   1555  2.03  
SSBOND   7 CYS B   58    CYS B  110                          1555   1555  2.04  
SSBOND   8 CYS B   65    CYS B   72                          1555   1555  2.03  
CISPEP   1 TYR A   92    PRO A   93          0         5.24                     
CISPEP   2 ASN A  113    PRO A  114          0         6.20                     
CISPEP   3 TYR B   92    PRO B   93          0         7.94                     
CISPEP   4 ASN B  113    PRO B  114          0         4.74                     
SITE     1 AC1  4 GLN A  11  LYS A  41  HIS A 119  LYS B  91                    
SITE     1 AC2  8 ARG A  10  GLN A  11  ASN A  34  LEU A  35                    
SITE     2 AC2  8 ASP A  38  ARG A  39  LYS A  41  LYS B  91                    
SITE     1 AC3  6 HIS A  12  LYS A  41  ASN A  44  THR A  45                    
SITE     2 AC3  6 HIS A 119  PHE A 120                                          
CRYST1   99.959   32.540   72.439  90.00  90.62  90.00 C 1 2 1       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      0.010004  0.000000  0.000108        0.00000                         
SCALE2      0.000000  0.030731  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013806        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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