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 2104 NOE CONSTRAINTS (341 INTRA, 394 SEQUENTIAL, 265 REMARK 3 MEDIUM, 1027 INTRAMONOMER LONG RANGE AND 77 INTERMONOMER NOE REMARK 3 CONSTRAINTS) AND 149 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 2KQN 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 RCSB101452. 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 AL-09 H87Y-1, 10 MM [U-2H] MES-2, REMARK 210 0.02 % SODIUM AZIDE-3, 95% H2O, REMARK 210 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 : 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE III 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 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: CLOSE CONTACTS 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 O SER B 212 HZ3 LYS B 307 1.58 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 1 ASN A 30 -76.56 64.05 REMARK 500 1 ASN A 31 6.80 -161.27 REMARK 500 1 ALA A 51 14.17 58.95 REMARK 500 1 SER A 52 -45.82 -158.87 REMARK 500 1 ASN B 230 -82.69 61.19 REMARK 500 1 ASN B 231 13.93 -155.16 REMARK 500 1 ALA B 251 -49.25 70.09 REMARK 500 2 ASN A 30 -77.98 64.67 REMARK 500 2 ASN A 31 11.82 -159.13 REMARK 500 2 SER A 52 -48.10 -170.51 REMARK 500 2 ASN B 230 -65.65 65.31 REMARK 500 2 ASN B 231 -19.70 -155.62 REMARK 500 2 ASP B 250 -46.78 70.42 REMARK 500 2 ALA B 251 -46.52 167.28 REMARK 500 2 ALA B 284 -178.26 -171.81 REMARK 500 3 ASN A 30 -66.51 66.35 REMARK 500 3 ASN A 31 -14.35 -160.78 REMARK 500 3 ASP A 50 -53.51 72.72 REMARK 500 3 ALA A 51 -49.48 169.73 REMARK 500 3 ASN B 230 -91.50 61.68 REMARK 500 3 ASN B 231 10.07 -141.29 REMARK 500 3 SER B 252 -41.38 -173.65 REMARK 500 3 ALA B 284 -175.51 -170.99 REMARK 500 3 GLN B 300 4.87 -62.54 REMARK 500 4 ASN A 30 -64.45 65.71 REMARK 500 4 ASN A 31 -18.30 -162.95 REMARK 500 4 ASP A 50 -55.93 71.92 REMARK 500 4 ALA A 51 -38.91 160.67 REMARK 500 4 ALA A 84 -179.85 -174.28 REMARK 500 4 ASN B 230 -73.84 66.63 REMARK 500 4 ASN B 231 13.16 -161.81 REMARK 500 4 PRO B 240 105.97 -51.01 REMARK 500 4 SER B 252 -40.80 -167.39 REMARK 500 5 ASN A 30 -72.01 65.52 REMARK 500 5 ASN A 31 12.14 -165.13 REMARK 500 5 PRO A 40 108.36 -50.48 REMARK 500 5 ALA A 51 -46.50 73.50 REMARK 500 5 ASN B 230 -68.74 66.06 REMARK 500 5 ASN B 231 13.75 -170.02 REMARK 500 5 LEU B 247 -64.50 -102.53 REMARK 500 5 ALA B 251 -34.04 71.99 REMARK 500 6 ASN A 30 -72.32 63.59 REMARK 500 6 ASN A 31 3.92 -155.58 REMARK 500 6 ALA A 51 -27.31 72.13 REMARK 500 6 ASN B 230 -71.85 66.46 REMARK 500 6 ASN B 231 10.60 -165.09 REMARK 500 6 PRO B 240 108.04 -50.83 REMARK 500 6 ALA B 251 -36.32 71.80 REMARK 500 7 ASN A 30 -88.19 61.91 REMARK 500 7 ALA A 51 -51.34 65.74 REMARK 500 REMARK 500 THIS ENTRY HAS 180 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 17 THR A 69 22.4 L L OUTSIDE RANGE REMARK 500 17 TYR A 87 23.7 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2KQM RELATED DB: PDB