Header list of 1iio.pdb file
Complete list - g 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-APR-01 1IIO
TITLE NMR-BASED STRUCTURE OF THE CONSERVED PROTEIN MTH865 FROM THE ARCHEA
TITLE 2 METHANOBACTERIUM THERMOAUTOTROPHICUM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CONSERVED HYPOTHETICAL PROTEIN MTH865;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS STR.
SOURCE 3 DELTA H;
SOURCE 4 ORGANISM_TAXID: 187420;
SOURCE 5 STRAIN: DELTA H;
SOURCE 6 GENE: ORF 865;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS 4-HELICAL BUNDLE, MONOMER, STRUCTURAL GENOMICS, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR G.M.LEE,A.M.EDWARDS,C.H.ARROWSMITH,L.P.MCINTOSH
REVDAT 4 14-JUN-23 1IIO 1 REMARK
REVDAT 3 05-FEB-20 1IIO 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1IIO 1 VERSN
REVDAT 1 17-OCT-01 1IIO 0
JRNL AUTH G.M.LEE,A.M.EDWARDS,C.H.ARROWSMITH,L.P.MCINTOSH
JRNL TITL NMR-BASED STRUCTURE OF THE CONSERVED PROTEIN MTH865 FROM THE
JRNL TITL 2 ARCHAEON METHANOBACTERIUM THERMOAUTOTROPHICUM.
JRNL REF J.BIOMOL.NMR V. 21 63 2001
JRNL REFN ISSN 0925-2738
JRNL PMID 11693569
JRNL DOI 10.1023/A:1011928105928
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, ARIA/CNS 1.0
REMARK 3 AUTHORS : VARIAN, INC. (VNMR), NILGES, M. (ARIA); BRUNGER,
REMARK 3 A. (CNS) (ARIA/CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 1492 UNAMBIGUOUS AND 544 AMBIGUOUS ARIA
REMARK 3 -DERIVED NOE RESTRAINTS (BASED ON 17 ITERATIONS) WERE USED FOR
REMARK 3 THE STRUCTURE CALCULATION AND REFINEMENT. 50 PAIRS OF PHI AND
REMARK 3 PSI DIHEDRAL ANGLE AND 26 PAIRS OF HYDROGEN-BOND RESTRAINTS WERE
REMARK 3 ALSO INCLUDED IN THE CALCULATIONS. DIHEDRAL ANGLE RESTRAINTS
REMARK 3 WERE CALCULATED USING TALOS, WHILE HYDROGEN BOND RESTRAINTS WERE
REMARK 3 DERIVED FROM A 15/1H-HSQC H2O-D2O EXCHANGE STUDY. THE STRUCTURE
REMARK 3 ENSEMBLE INCLUDES THREE ADDITIONAL RESIDUES AT THE N-TERMINUS
REMARK 3 (GLY-SER-HIS), RESULTING FROM THE PROTEOLYTIC CLEAVAGE OF A HIS6
REMARK 3 AFFINITY TAG. RESIDUE NUMBERING BEGINS WITH GLY-3 AND ENDS WITH
REMARK 3 LEU81
REMARK 4
REMARK 4 1IIO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-APR-01.
REMARK 100 THE DEPOSITION ID IS D_1000013305.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 298
REMARK 210 PH : 6.51; 6.51
REMARK 210 IONIC STRENGTH : 50MM NACL; 50MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5MM MTH865 U-15N; 50MM PO4
REMARK 210 BUFFER, 50MM NACL, 5MM DTT, 3MM
REMARK 210 NAN3; 0.5MM MTH865 U-15N,13C;
REMARK 210 50MM PO4 BUFFER, 50MM NACL, 5MM
REMARK 210 DTT, 3MM NAN3; 0.5MM MTH865 U-
REMARK 210 15N,10%-13C; 50MM PO4 BUFFER,
REMARK 210 50MM NACL, 5MM DTT, 3MM NAN3
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY;
REMARK 210 4D_13C/15N-SEPARATED_NOESY; 2D_NOESY; 3D_13C-SEPARATED_METHYL-
REMARK 210 METHYL_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 95.0 AND 2000, ARIA/CNS
REMARK 210 1.0, TALOS 1.0
REMARK 210 METHOD USED : MOLECULAR DYNAMICS, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25
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: THE BACKBONE AND SIDECHAIN CHEMICAL SHIFTS WERE ASSIGNED
REMARK 210 MANUALLY USING STANDARD 3D HETERNUCLEAR TECHNIQUES.
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 LYS A 2 128.93 61.86
REMARK 500 1 ALA A 20 -179.68 -50.95
REMARK 500 1 ASP A 21 -120.35 -59.35
REMARK 500 1 PHE A 22 178.53 -59.92
REMARK 500 1 PRO A 23 65.65 -65.38
REMARK 500 1 ILE A 24 61.22 107.57
REMARK 500 1 ASN A 25 65.07 -64.35
REMARK 500 1 SER A 26 156.52 57.48
REMARK 500 1 LEU A 34 129.75 -26.91
REMARK 500 1 PRO A 38 46.53 -84.31
REMARK 500 1 ASP A 39 95.01 66.31
REMARK 500 1 CYS A 42 46.26 -86.85
REMARK 500 1 ASP A 46 -40.11 -171.17
REMARK 500 1 LYS A 50 -176.08 -173.80
REMARK 500 1 PHE A 63 -70.97 -39.82
REMARK 500 1 PRO A 64 74.38 -67.76
REMARK 500 1 LYS A 66 68.40 -68.94
REMARK 500 1 SER A 67 161.48 59.51
REMARK 500 2 SER A -2 -45.96 -178.53
REMARK 500 2 MET A 1 64.93 -158.34
REMARK 500 2 ALA A 18 85.25 -59.16
REMARK 500 2 ALA A 20 -174.12 -52.77
REMARK 500 2 ASP A 21 -119.34 -59.96
REMARK 500 2 PHE A 22 174.21 -58.52
REMARK 500 2 PRO A 23 66.63 -63.27
REMARK 500 2 ILE A 24 59.71 109.52
REMARK 500 2 ASN A 25 66.75 -63.37
REMARK 500 2 SER A 26 153.64 56.28
REMARK 500 2 LEU A 34 140.03 -34.66
REMARK 500 2 ASP A 39 86.92 168.25
REMARK 500 2 CYS A 42 44.76 -92.87
REMARK 500 2 LYS A 66 65.41 -69.66
REMARK 500 2 SER A 67 160.00 63.63
REMARK 500 3 HIS A -1 134.57 62.77
REMARK 500 3 VAL A 5 -5.64 -55.75
REMARK 500 3 ALA A 20 -176.81 -51.95
REMARK 500 3 ASP A 21 -121.20 -60.90
REMARK 500 3 PHE A 22 176.81 -59.56
REMARK 500 3 PRO A 23 69.05 -64.69
REMARK 500 3 ILE A 24 61.31 106.47
REMARK 500 3 ASN A 25 64.96 -65.24
REMARK 500 3 SER A 26 157.46 57.06
REMARK 500 3 LEU A 34 137.00 -27.27
REMARK 500 3 PRO A 38 47.30 -83.54
REMARK 500 3 ASP A 39 93.31 64.53
REMARK 500 3 CYS A 42 45.53 -92.04
REMARK 500 3 ASP A 46 -43.36 -159.56
REMARK 500 3 SER A 67 160.36 61.52
REMARK 500 4 HIS A -1 132.56 -174.23
REMARK 500 4 MET A 1 122.57 49.00
REMARK 500
REMARK 500 THIS ENTRY HAS 406 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4996 RELATED DB: BMRB
REMARK 900 COMPLETE BACKBONE AND SIDECHAIN CHEMICAL SHIFTS FOR RESIDUES 2-81.
DBREF 1IIO A 1 81 UNP Q04926 Q04926_METTH 1 81
SEQADV 1IIO GLY A -3 UNP Q04926 EXPRESSION TAG
SEQADV 1IIO SER A -2 UNP Q04926 EXPRESSION TAG
SEQADV 1IIO HIS A -1 UNP Q04926 EXPRESSION TAG
SEQRES 1 A 84 GLY SER HIS MET LYS MET GLY VAL LYS GLU ASP ILE ARG
SEQRES 2 A 84 GLY GLN ILE ILE GLY ALA LEU ALA GLY ALA ASP PHE PRO
SEQRES 3 A 84 ILE ASN SER PRO GLU GLU LEU MET ALA ALA LEU PRO ASN
SEQRES 4 A 84 GLY PRO ASP THR THR CYS LYS SER GLY ASP VAL GLU LEU
SEQRES 5 A 84 LYS ALA SER ASP ALA GLY GLN VAL LEU THR ALA ASP ASP
SEQRES 6 A 84 PHE PRO PHE LYS SER ALA GLU GLU VAL ALA ASP THR ILE
SEQRES 7 A 84 VAL ASN LYS ALA GLY LEU
HELIX 1 1 LYS A 6 LEU A 17 1 12
HELIX 2 2 SER A 26 LEU A 34 1 9
HELIX 3 3 ALA A 51 VAL A 57 5 7
HELIX 4 5 SER A 67 ALA A 79 1 13
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 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 - g 9 2 Bytes