spacer
spacer

PDBsum entry 3r1c

Go to PDB code: 
Top Page dna_rna ligands links
RNA PDB id
3r1c
Jmol
Contents
DNA/RNA
Ligands
SO4 ×7
Waters ×526
HEADER    RNA                                     10-MAR-11   3R1C
TITLE     CRYSTAL STRUCTURE OF GCGGCGGC DUPLEX
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: RNA (5'-R(*GP*CP*GP*GP*CP*GP*GP*C)-3');
COMPND   3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, Y, T,
COMPND   4 U, W, X, V, Z, a, b, c, d, e, f, g, h, i, j;
COMPND   5 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 SYNTHETIC: YES;
SOURCE   3 OTHER_DETAILS: THIS SEQUENCE IS FOUND IN HUMAN MRNA
KEYWDS    CGG REPEATS, FRAGILE X MENTAL RETARDATION, RNA
EXPDTA    X-RAY DIFFRACTION
AUTHOR    A.KILISZEK,R.KIERZEK,W.J.KRZYZOSIAK,W.RYPNIEWSKI
REVDAT   2   14-SEP-11 3R1C    1       JRNL   VERSN
REVDAT   1   01-JUN-11 3R1C    0
JRNL        AUTH   A.KILISZEK,R.KIERZEK,W.J.KRZYZOSIAK,W.RYPNIEWSKI
JRNL        TITL   CRYSTAL STRUCTURES OF CGG RNA REPEATS WITH IMPLICATIONS FOR
JRNL        TITL 2 FRAGILE X-ASSOCIATED TREMOR ATAXIA SYNDROME.
JRNL        REF    NUCLEIC ACIDS RES.            V.  39  7308 2011
JRNL        REFN                   ISSN 0305-1048
JRNL        PMID   21596781
JRNL        DOI    10.1093/NAR/GKR368
REMARK   2
REMARK   2 RESOLUTION.    2.05 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER
REMARK   3               : ZWART
REMARK   3
REMARK   3    REFINEMENT TARGET : ML
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.36
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.960
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.7
REMARK   3   NUMBER OF REFLECTIONS             : 60089
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.218
REMARK   3   R VALUE            (WORKING SET) : 0.216
REMARK   3   FREE R VALUE                     : 0.257
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060
REMARK   3   FREE R VALUE TEST SET COUNT      : 3038
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 19.3569 -  5.7056    0.97     2567   143  0.1767 0.1942
REMARK   3     2  5.7056 -  4.5480    0.99     2628   149  0.1521 0.1730
REMARK   3     3  4.5480 -  3.9788    0.99     2607   146  0.1587 0.1716
REMARK   3     4  3.9788 -  3.6176    0.98     2603   144  0.1734 0.2046
REMARK   3     5  3.6176 -  3.3597    0.98     2597   137  0.1980 0.2483
REMARK   3     6  3.3597 -  3.1626    0.98     2635   141  0.2083 0.2441
REMARK   3     7  3.1626 -  3.0048    0.98     2593   138  0.2029 0.2456
REMARK   3     8  3.0048 -  2.8744    0.98     2571   145  0.2144 0.2398
REMARK   3     9  2.8744 -  2.7641    0.98     2634   157  0.2307 0.2949
REMARK   3    10  2.7641 -  2.6690    0.98     2579   122  0.2424 0.2880
REMARK   3    11  2.6690 -  2.5857    0.98     2635   149  0.2431 0.3132
REMARK   3    12  2.5857 -  2.5120    0.98     2582   130  0.2461 0.2697
REMARK   3    13  2.5120 -  2.4460    0.98     2613   138  0.2326 0.3164
REMARK   3    14  2.4460 -  2.3864    0.98     2602   144  0.2366 0.2989
REMARK   3    15  2.3864 -  2.3322    0.98     2567   136  0.2290 0.2975
REMARK   3    16  2.3322 -  2.2827    0.98     2669   139  0.2368 0.2911
REMARK   3    17  2.2827 -  2.2371    0.98     2584   119  0.2346 0.3074
REMARK   3    18  2.2371 -  2.1949    0.98     2583   123  0.2402 0.2990
REMARK   3    19  2.1949 -  2.1558    0.98     2632   157  0.2340 0.2855
REMARK   3    20  2.1558 -  2.1193    0.97     2507   146  0.2530 0.3042
REMARK   3    21  2.1193 -  2.0851    0.98     2563   119  0.2508 0.3105
REMARK   3    22  2.0851 -  2.0531    0.90     2500   116  0.2353 0.3112
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.11
REMARK   3   SHRINKAGE RADIUS   : 0.90
REMARK   3   K_SOL              : 0.39
REMARK   3   B_SOL              : 29.71
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.360
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.290
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 33.00
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -0.57100
REMARK   3    B22 (A**2) : -0.00490
REMARK   3    B33 (A**2) : 0.57590
REMARK   3    B12 (A**2) : 0.92790
REMARK   3    B13 (A**2) : -0.84880
REMARK   3    B23 (A**2) : 0.55330
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      :  0.005           7070
REMARK   3   ANGLE     :  1.145          11020
REMARK   3   CHIRALITY :  0.044           1429
REMARK   3   PLANARITY :  0.003            293
REMARK   3   DIHEDRAL  : 13.980           2798
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 3R1C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAR-11.
REMARK 100 THE RCSB ID CODE IS RCSB064365.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 16-MAY-10
REMARK 200  TEMPERATURE           (KELVIN) : 100
REMARK 200  PH                             : 6.0
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : BESSY
REMARK 200  BEAMLINE                       : 14.2
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.92001
REMARK 200  MONOCHROMATOR                  : SI
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 60328
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.050
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4
REMARK 200  DATA REDUNDANCY                : 4.400
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : 0.09300
REMARK 200   FOR THE DATA SET  : 17.0000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.09
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.5
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.50
REMARK 200  R MERGE FOR SHELL          (I) : NULL
REMARK 200  R SYM FOR SHELL            (I) : 0.48800
REMARK 200   FOR SHELL         : 2.800
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: PDB ENTRY 3R1E
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 54.77
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.72
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 10 MM MGCL2, CACODYLATE, 1.0 M LI2SO4,
REMARK 280  PH 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,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
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15,
REMARK 300              16, 17, 18
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 780 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3130 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 790 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3130 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3120 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F
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: 4
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3130 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H
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: 5
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 780 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3120 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J
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: 6
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 780 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3130 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: K, L
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: 7
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 790 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3120 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, N
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: 8
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3140 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: O, P
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: 9
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 790 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3120 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Q, R
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: 10
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 920 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3170 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: S, Y
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: 11
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3140 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: T, U
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: 12
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 1100 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3170 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -28.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: W, X
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: 13
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 810 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3140 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: V, Z
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: 14
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 930 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3190 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: a, 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 350
REMARK 350 BIOMOLECULE: 15
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 1070 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3220 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350
REMARK 350 BIOMOLECULE: 16
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 940 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3160 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: e, f
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: 17
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3150 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: g, h
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: 18
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 800 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 3130 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: i, j
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: 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      G K   3   O4' -  C1' -  N9  ANGL. DEV. =   5.0 DEGREES
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 SO4 S 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 W 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 X 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 b 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 c 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 d 9
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 e 9
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3R1D   RELATED DB: PDB
REMARK 900 RELATED ID: 3R1E   RELATED DB: PDB
DBREF  3R1C A    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C B    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C C    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C D    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C E    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C F    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C G    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C H    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C I    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C J    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C K    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C L    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C M    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C N    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C O    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C P    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C Q    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C R    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C S    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C Y    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C T    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C U    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C W    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C X    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C V    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C Z    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C a    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C b    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C c    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C d    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C e    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C f    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C g    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C h    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C i    1     8  PDB    3R1C     3R1C             1      8
DBREF  3R1C j    1     8  PDB    3R1C     3R1C             1      8
SEQRES   1 A    8    G   C   G   G   C   G   G   C
SEQRES   1 B    8    G   C   G   G   C   G   G   C
SEQRES   1 C    8    G   C   G   G   C   G   G   C
SEQRES   1 D    8    G   C   G   G   C   G   G   C
SEQRES   1 E    8    G   C   G   G   C   G   G   C
SEQRES   1 F    8    G   C   G   G   C   G   G   C
SEQRES   1 G    8    G   C   G   G   C   G   G   C
SEQRES   1 H    8    G   C   G   G   C   G   G   C
SEQRES   1 I    8    G   C   G   G   C   G   G   C
SEQRES   1 J    8    G   C   G   G   C   G   G   C
SEQRES   1 K    8    G   C   G   G   C   G   G   C
SEQRES   1 L    8    G   C   G   G   C   G   G   C
SEQRES   1 M    8    G   C   G   G   C   G   G   C
SEQRES   1 N    8    G   C   G   G   C   G   G   C
SEQRES   1 O    8    G   C   G   G   C   G   G   C
SEQRES   1 P    8    G   C   G   G   C   G   G   C
SEQRES   1 Q    8    G   C   G   G   C   G   G   C
SEQRES   1 R    8    G   C   G   G   C   G   G   C
SEQRES   1 S    8    G   C   G   G   C   G   G   C
SEQRES   1 Y    8    G   C   G   G   C   G   G   C
SEQRES   1 T    8    G   C   G   G   C   G   G   C
SEQRES   1 U    8    G   C   G   G   C   G   G   C
SEQRES   1 W    8    G   C   G   G   C   G   G   C
SEQRES   1 X    8    G   C   G   G   C   G   G   C
SEQRES   1 V    8    G   C   G   G   C   G   G   C
SEQRES   1 Z    8    G   C   G   G   C   G   G   C
SEQRES   1 a    8    G   C   G   G   C   G   G   C
SEQRES   1 b    8    G   C   G   G   C   G   G   C
SEQRES   1 c    8    G   C   G   G   C   G   G   C
SEQRES   1 d    8    G   C   G   G   C   G   G   C
SEQRES   1 e    8    G   C   G   G   C   G   G   C
SEQRES   1 f    8    G   C   G   G   C   G   G   C
SEQRES   1 g    8    G   C   G   G   C   G   G   C
SEQRES   1 h    8    G   C   G   G   C   G   G   C
SEQRES   1 i    8    G   C   G   G   C   G   G   C
SEQRES   1 j    8    G   C   G   G   C   G   G   C
HET    SO4  S   9       5
HET    SO4  W   9       5
HET    SO4  X   9       5
HET    SO4  b   9       5
HET    SO4  c   9       5
HET    SO4  d   9       5
HET    SO4  e   9       5
HETNAM     SO4 SULFATE ION
FORMUL  37  SO4    7(O4 S 2-)
FORMUL  44  HOH   *524(H2 O)
SITE     1 AC1  1   G S   6
SITE     1 AC2  3   C W   2    G W   3    G X   6
SITE     1 AC3  4   C X   2    G X   3  HOH X 472  HOH X 474
SITE     1 AC4  2   C b   5    G b   6
SITE     1 AC5  2   C c   2    G c   3
SITE     1 AC6  2 HOH c 212    G d   3
SITE     1 AC7  2   C e   2    G e   3
CRYST1   39.697   76.891   85.398  89.98  88.61  77.29 P 1          36
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      0.025191 -0.005683 -0.000640        0.00000
SCALE2      0.000000  0.013332  0.000069        0.00000
SCALE3      0.000000  0.000000  0.011713        0.00000
      
 References