Header list of 2fj6.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-DEC-05 2FJ6 TITLE SOLUTION NMR STRUCTURE OF THE UPF0346 PROTEIN YOZE FROM BACILLUS TITLE 2 SUBTILIS. NORTHEAST STRUCTURAL GENOMICS TARGET SR391. COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL UPF0346 PROTEIN YOZE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: PROTEIN YOZE; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: YOZE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21MGK; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PET21; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SR391-21.1-SS KEYWDS SR391, AUTOSTRUCTURE, NORTHEAST STRUCTURAL GENOMICS, PSI, PROTEIN KEYWDS 2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, KEYWDS 3 NESG, STRUCTURAL GENOMICS, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR P.ROSSI,T.B.ACTON,K.E.CUNNINGHAM,L.C.MA,K.SHETTY,G.V.T.SWAPNA,R.XIAO, AUTHOR 2 G.T.MONTELIONE,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) REVDAT 3 09-MAR-22 2FJ6 1 REMARK SEQADV REVDAT 2 24-FEB-09 2FJ6 1 VERSN REVDAT 1 14-FEB-06 2FJ6 0 JRNL AUTH P.ROSSI,T.B.ACTON,K.E.CUNNINGHAM,L.C.MA,K.SHETTY, JRNL AUTH 2 G.V.T.SWAPNA,R.XIAO,G.T.MONTELIONE JRNL TITL SOLUTION NMR STRUCTURE OF THE UPF0346 PROTEIN YOZE FROM JRNL TITL 2 BACILLUS SUBTILIS. NORTHEAST STRUCTURAL GENOMICS TARGET JRNL TITL 3 SR391. JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 6.1C, XPLOR-NIH 2.0.6 REMARK 3 AUTHORS : VARIAN INC. (VNMR), CLORE ET. AL. (XPLOR-NIH) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2FJ6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JAN-06. REMARK 100 THE DEPOSITION ID IS D_1000035938. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 100 MM NACL REMARK 210 PRESSURE : ATMOSPHERIC ATM REMARK 210 SAMPLE CONTENTS : 1.5MM U-13C,15N SR391, 5MM REMARK 210 CACL2, 100MM NACL, 20MM NH4OAC, REMARK 210 10MM DTT, 0.02% NAN3; 1.35MM 5%- REMARK 210 13C,U-15N SR391, 5MM CACL2, REMARK 210 100MM NACL, 20MM NH4OAC, 10MM REMARK 210 DTT, 0.02% NAN3 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; HNCA-J; HIRES- REMARK 210 CH_HSQC FOR STEREOSPEC. VL REMARK 210 METHYL ASSIGN.; HNCACB, HNCOCACB, REMARK 210 HNCO,HNCA; CCCONH_TOCSY, HCCH- REMARK 210 COSY; HACACONH SINGLE TRANSFER REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE 2.5, SPARKY 2.11, REMARK 210 AUTOSTRUCTURE 2.1.1, AUTOASSIGN REMARK 210 1.17 REMARK 210 METHOD USED : NOESY ASSIGNMENTS USING REMARK 210 AUTOSTRUCTURE, DYANA AND XPLOR REMARK 210 FOR SIMULATED ANNEALING WITH A REMARK 210 TOTAL OF 1096 NOE DISTANCES. AN REMARK 210 AVERAGE OF 16.6 CONSTRAINTS/ REMARK 210 RESTRAINED RES, 3.7 OF WHICH REMARK 210 LONG RANGE. 208 DIHEDRAL ANGLE REMARK 210 CONSTRAINTS AND 42 H-BOND REMARK 210 CONSTRAINTS. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 56 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: AUTOMATED BACKBONE ASSIGNEMENT USING AUTOASSIGN, MANUAL REMARK 210 SIDECHAIN ASSIGNMENT. COMPLETENESS: 95.3% BB, 88.2% SC, AND 100% REMARK 210 STEREOSPECIFIC METHYL ASSIGNMENTS. DIHE. CONSTR. DETERMINED WITH REMARK 210 TALOS AND HYPER. RPF SCORES FOR NOE DATA CONSISTENCY: RECALL= REMARK 210 0.932, PRECISION=0.874, F-MEASURE=0.902 FINAL DP SCORE=0.738. REMARK 210 RMSD ORDERED RESIDUES: 0.5 ALL BB, 1.0 ALL HEAVY ATOMS. RAW REMARK 210 PROCHECK: PSI-PHI=0.1, ALL=-0.2, MOLPROBITY 16.16. N-TERM TAG REMARK 210 INCLUDED. 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: MONOMERIC 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 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 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 SER A 3 104.26 9.08 REMARK 500 1 ARG A 12 -6.95 -58.26 REMARK 500 1 HIS A 13 78.91 27.81 REMARK 500 1 LYS A 17 -60.04 -150.75 REMARK 500 1 PRO A 34 68.15 -69.40 REMARK 500 1 THR A 36 41.19 -96.46 REMARK 500 1 SER A 37 107.42 179.42 REMARK 500 1 THR A 56 31.46 -144.53 REMARK 500 1 ARG A 74 -153.12 46.95 REMARK 500 1 GLU A 76 41.23 -93.60 REMARK 500 1 HIS A 78 -61.18 -140.71 REMARK 500 1 HIS A 81 48.20 -81.78 REMARK 500 2 SER A 3 131.55 100.65 REMARK 500 2 TYR A 11 52.92 -99.02 REMARK 500 2 ARG A 12 61.60 -53.03 REMARK 500 2 HIS A 13 50.21 28.32 REMARK 500 2 PRO A 14 -92.93 -79.70 REMARK 500 2 LYS A 17 -49.64 -151.90 REMARK 500 2 ASP A 30 87.31 -160.46 REMARK 500 2 HIS A 31 29.25 -68.57 REMARK 500 2 PRO A 34 53.94 -69.55 REMARK 500 2 SER A 37 102.67 177.50 REMARK 500 2 HIS A 55 23.64 -72.58 REMARK 500 2 THR A 56 11.37 -146.59 REMARK 500 2 HIS A 77 161.49 63.96 REMARK 500 2 HIS A 80 -170.57 61.30 REMARK 500 2 HIS A 81 -62.10 -170.14 REMARK 500 3 TYR A 11 49.08 -98.11 REMARK 500 3 ARG A 12 152.35 -37.07 REMARK 500 3 PRO A 14 112.95 -38.37 REMARK 500 3 LYS A 15 67.87 62.28 REMARK 500 3 LYS A 17 -77.26 -148.18 REMARK 500 3 HIS A 31 26.03 -175.09 REMARK 500 3 PRO A 34 64.39 -67.71 REMARK 500 3 THR A 36 33.99 -95.75 REMARK 500 3 SER A 37 152.16 179.96 REMARK 500 3 HIS A 55 36.49 -99.06 REMARK 500 3 THR A 56 21.26 -145.92 REMARK 500 3 LEU A 75 30.71 -90.02 REMARK 500 3 GLU A 76 55.82 -152.31 REMARK 500 3 HIS A 77 -70.42 -55.03 REMARK 500 3 HIS A 81 -18.85 -151.98 REMARK 500 4 SER A 3 103.89 7.83 REMARK 500 4 TYR A 11 44.95 -97.16 REMARK 500 4 ARG A 12 147.67 -34.96 REMARK 500 4 PRO A 14 100.23 -44.73 REMARK 500 4 LYS A 15 76.28 71.17 REMARK 500 4 LYS A 17 -80.28 -91.61 REMARK 500 4 GLU A 29 37.86 -87.22 REMARK 500 4 HIS A 31 -77.34 -62.46 REMARK 500 REMARK 500 THIS ENTRY HAS 139 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: SR391 RELATED DB: TARGETDB DBREF 2FJ6 A 1 74 UNP O31864 YOZE_BACSU 1 74 SEQADV 2FJ6 LEU A 75 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 GLU A 76 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 77 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 78 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 79 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 80 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 81 UNP O31864 EXPRESSION TAG SEQADV 2FJ6 HIS A 82 UNP O31864 EXPRESSION TAG SEQRES 1 A 82 MET LYS SER PHE TYR HIS TYR LEU LEU LYS TYR ARG HIS SEQRES 2 A 82 PRO LYS PRO LYS ASP SER ILE SER GLU PHE ALA ASN GLN SEQRES 3 A 82 ALA TYR GLU ASP HIS SER PHE PRO LYS THR SER THR ASP SEQRES 4 A 82 TYR HIS GLU ILE SER SER TYR LEU GLU LEU ASN ALA ASP SEQRES 5 A 82 TYR LEU HIS THR MET ALA THR PHE ASP GLU ALA TRP ASP SEQRES 6 A 82 GLN TYR GLU SER GLU VAL HIS GLY ARG LEU GLU HIS HIS SEQRES 7 A 82 HIS HIS HIS HIS HELIX 1 1 SER A 3 LYS A 10 1 8 HELIX 2 2 ASP A 18 GLU A 29 1 12 HELIX 3 3 ASP A 39 LEU A 49 1 11 HELIX 4 4 ASN A 50 HIS A 55 1 6 HELIX 5 5 THR A 56 HIS A 72 1 17 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - r 9 2 Bytes