REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR-NIH 2.9.3 REMARK 3 AUTHORS : SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE, REMARK 3 G.M. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HOMODIMER STRUCTURES ARE BASED ON A REMARK 3 TOTAL OF 2477 NOE CONSTRAINTS (410 INTRA, 489 SEQUENTIAL, 340 REMARK 3 MEDIUM, 1214 INTRAMONOMER LONG RANGE AND 24 INTERMONOMER NOE REMARK 3 CONSTRAINTS) AND 151 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS PER REMARK 3 MONOMER. CONSTRAINTS WERE ASSIGNED AND VALIDATED IN ONE MONOMER REMARK 3 AND THEN DUPLICATED TO GENERATE A SYMMETRY RELATED CONSTRAINTS IN REMARK 3 THE SECOND MONOMER. REMARK 4 REMARK 4 2KQM COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-NOV-09. REMARK 100 THE RCSB ID CODE IS RCSB101451. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : 8 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.8 MM [U-100% 13C; U-100% 15N] REMARK 210 KI O18/O8 Y87H-1, 10 MM [U-2H] REMARK 210 MES-2, 0.02 % SODIUM AZIDE-3, 95% REMARK 210 H2O, 5% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C- REMARK 210 SEPARATED_NOESY; 3D_13C- REMARK 210 SEPARATED_NOESY (AROMATIC) REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE II REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : TOPSPIN 2.1, NMRPIPE 2007, XEASY REMARK 210 1.3, GARANT 2.1, CYANA 2.1 REMARK 210 METHOD USED : AUTOMATED METHODS WERE USED FOR REMARK 210 BACKBONE CHEMICAL SHIFT REMARK 210 ASSIGNMENT AND ITERATIVE NOE REMARK 210 REFINEMENT. FINAL STRUCTURES WERE REMARK 210 OBTAINED BY MOLECULAR DYNAMICS IN REMARK 210 EXPLICIT SOLVENT REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-20 REMARK 465 RES C SSSEQI REMARK 465 SER A -1 REMARK 465 THR A 0 REMARK 465 SER B 199 REMARK 465 THR B 200 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 1 SER A 30 -143.09 63.74 REMARK 500 1 ASP A 50 78.45 -155.53 REMARK 500 1 ALA A 51 -62.61 60.66 REMARK 500 1 THR A 69 -36.66 -130.03 REMARK 500 1 GLN A 100 -92.96 60.44 REMARK 500 1 SER B 230 -149.99 62.45 REMARK 500 1 ASP B 250 72.24 -151.52 REMARK 500 1 ALA B 251 -60.80 55.74 REMARK 500 2 SER A 30 -98.04 55.03 REMARK 500 2 ALA A 51 -60.51 61.40 REMARK 500 2 SER A 67 140.35 -174.15 REMARK 500 2 ALA A 84 -169.57 -166.87 REMARK 500 2 GLN A 100 -85.81 63.47 REMARK 500 2 SER B 230 -99.78 59.04 REMARK 500 2 ASP B 250 72.50 -151.89 REMARK 500 2 ALA B 251 -60.68 59.10 REMARK 500 2 SER B 263 147.71 -175.84 REMARK 500 2 ALA B 284 -169.62 -166.77 REMARK 500 2 GLN B 300 -85.53 60.37 REMARK 500 3 SER A 30 -100.97 60.62 REMARK 500 3 ALA A 51 -60.83 59.03 REMARK 500 3 SER B 230 -93.62 58.57 REMARK 500 3 ALA B 251 -63.14 55.02 REMARK 500 3 TYR B 291 19.06 -142.13 REMARK 500 4 SER A 30 -107.65 60.78 REMARK 500 4 ALA A 51 -57.91 61.93 REMARK 500 4 SER A 67 117.83 -163.35 REMARK 500 4 SER B 230 -101.14 59.49 REMARK 500 4 ALA B 251 -59.05 61.20 REMARK 500 4 GLN B 300 -83.75 64.66 REMARK 500 5 SER A 30 -99.96 59.58 REMARK 500 5 ASP A 50 85.02 -158.18 REMARK 500 5 ALA A 51 -68.33 54.34 REMARK 500 5 SER B 230 -99.67 54.11 REMARK 500 5 ALA B 251 -61.14 56.31 REMARK 500 5 SER B 267 113.53 -162.04 REMARK 500 6 SER A 30 -93.16 54.82 REMARK 500 6 ASP A 50 79.91 -156.15 REMARK 500 6 ALA A 51 -63.25 59.95 REMARK 500 6 ALA A 84 -175.68 -170.80 REMARK 500 6 SER B 230 -93.47 54.56 REMARK 500 6 ALA B 251 -58.32 65.79 REMARK 500 6 SER B 267 117.07 -161.82 REMARK 500 7 SER A 30 -103.41 55.80 REMARK 500 7 ASP A 50 78.46 -150.20 REMARK 500 7 ALA A 51 -62.03 48.61 REMARK 500 7 SER B 230 -101.15 58.76 REMARK 500 7 ASP B 250 77.96 -151.28 REMARK 500 7 ALA B 251 -62.31 53.29 REMARK 500 8 SER A 30 -145.23 61.38 REMARK 500 REMARK 500 THIS ENTRY HAS 151 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 5 ARG A 61 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2KQN RELATED DB: PDB