HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-SEP-09 2KNR
TITLE SOLUTION STRUCTURE OF PROTEIN ATU0922 FROM A. TUMEFACIENS. NORTHEAST
TITLE 2 STRUCTURAL GENOMICS CONSORTIUM TARGET ATT13. ONTARIO CENTER FOR
TITLE 3 STRUCTURAL PROTEOMICS TARGET ATC0905
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN ATC0905;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR. C58;
SOURCE 3 ORGANISM_TAXID: 176299;
SOURCE 4 STRAIN: C58;
SOURCE 5 ATCC: 33970;
SOURCE 6 GENE: AGR_C_1681, ATU0922;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: RIL;
SOURCE 10 EXPRESSION_SYSTEM_VECTOR: P15TV LIC
KEYWDS METHODS DEVELOPMENT, STRUCTURAL GENOMICS, PROTEIN NMR, NORTHEAST
KEYWDS 2 STRUCTURAL GENOMICS CONSORTIUM (NESG), TARGET ATT13, PSI-2, PROTEIN
KEYWDS 3 STRUCTURE INITIATIVE, NON-UNIFORM SAMPLING, MULDIDIMENSIONAL
KEYWDS 4 DECOMPOSITION, ABACUS, FRAGMENT MONTE-CARLO, ONTARIO CENTRE FOR
KEYWDS 5 STRUCTURAL PROTEOMICS, OCSP, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.GUTMANAS,S.YEE,A.LEMAK,A.FARES,A.SEMESI,G.T.MONTELIONE,
AUTHOR 2 C.H.ARROWSMITH,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG),
AUTHOR 3 ONTARIO CENTRE FOR STRUCTURAL PROTEOMICS (OCSP)
REVDAT 4 09-OCT-19 2KNR 1 AUTHOR REMARK
REVDAT 3 18-JAN-12 2KNR 1 REMARK
REVDAT 2 13-JUL-11 2KNR 1 VERSN
REVDAT 1 03-NOV-09 2KNR 0
JRNL AUTH A.GUTMANAS,S.LEMAK,A.YEE,A.SEMESI,E.FARES,G.T.MONTELIONE,
JRNL AUTH 2 C.H.ARROWSMITH
JRNL TITL SOLUTION NMR STRUCTURE OF PROTEIN ATC0905 FROM A.
JRNL TITL 2 TUMEFACIENS
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH A.LEMAK,A.GUTMANAS,S.CHITAYAT,M.KARRA,C.FARES,M.SUNNERHAGEN,
REMARK 1 AUTH 2 C.H.ARROWSMITH
REMARK 1 TITL A NOVEL STRATEGY FOR NMR RESONANCE ASSIGNMENT AND PROTEIN
REMARK 1 TITL 2 STRUCTURE DETERMINATION.
REMARK 1 REF J.BIOMOL.NMR V. 49 27 2011
REMARK 1 REFN ISSN 0925-2738
REMARK 1 PMID 21161328
REMARK 1 DOI 10.1007/S10858-010-9458-0
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MOLECULAR DYNAMICS
REMARK 4
REMARK 4 2KNR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-SEP-09.
REMARK 100 THE DEPOSITION ID IS D_1000101349.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM [U-100% 13C; U-100% 15N]
REMARK 210 ATC0905, 10 MM [U-100% 2H] TRIS,
REMARK 210 300 MM SODIUM CHLORIDE, 10 MM
REMARK 210 DTT, 1 UM BENZAMIDINE, 1 X ROCHE
REMARK 210 INHIBITOR COCKTAIL, 90% H2O/10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 2D 1H-13C HSQC;
REMARK 210 3D HNCO; 3D CBCA(CO)NH; 3D HNCA;
REMARK 210 3D 1H-13C AROM NOESY; 3D 1H-15N
REMARK 210 NOESY; 3D 1H-13C NOESY; 3D
REMARK 210 HBHA(CO)NH; 3D H(C)CH-TOCSY
REMARK 210 ALIPHATIC; 3D CCH-TOCSY
REMARK 210 ALIPHATIC; 2D 1H-13C HSQC CT; 2D
REMARK 210 1H-13C HSQC AROM; 2D HBCBCGCDHD
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CYANA 2.1, NMRPIPE, TOPSPIN,
REMARK 210 VNMRJ, ABACUS, MDDNMR, TALOS,
REMARK 210 ANALYSIS
REMARK 210 METHOD USED : MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
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: ALL 3D SPECTRA WERE COLLECTED WITH NON-UNIFORM SAMPLING
REMARK 210 AND PROCESSED WITH MDDNMR.
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 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 GLN A -2
REMARK 465 GLY A -1
REMARK 465 HIS A 0
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 PRO A 54 88.23 -64.40
REMARK 500 1 VAL A 77 -167.36 -108.74
REMARK 500 1 LEU A 110 117.21 -171.87
REMARK 500 2 ASP A 60 18.80 55.37
REMARK 500 2 ARG A 68 97.81 -63.21
REMARK 500 3 ALA A 58 97.22 -65.83
REMARK 500 3 VAL A 77 -167.56 -101.04
REMARK 500 3 ASP A 114 -76.55 -95.64
REMARK 500 4 ARG A 2 89.04 62.70
REMARK 500 5 ALA A 24 135.77 -176.63
REMARK 500 5 PRO A 54 91.27 -58.74
REMARK 500 5 ASP A 93 101.79 -166.43
REMARK 500 6 ARG A 2 82.68 60.23
REMARK 500 6 PRO A 54 96.72 -67.91
REMARK 500 6 GLN A 117 99.98 -69.36
REMARK 500 7 ARG A 2 88.17 59.37
REMARK 500 7 PRO A 54 78.75 -65.87
REMARK 500 7 SER A 56 84.40 -69.62
REMARK 500 7 ASP A 93 102.96 -161.09
REMARK 500 8 ALA A 24 143.38 -171.21
REMARK 500 8 GLU A 67 97.56 -67.06
REMARK 500 8 VAL A 77 -169.95 -108.69
REMARK 500 9 PRO A 54 86.72 -68.34
REMARK 500 9 SER A 56 83.74 -69.94
REMARK 500 9 MET A 64 -5.64 -141.65
REMARK 500 9 ASP A 114 -60.47 -109.69
REMARK 500 10 ARG A 2 88.27 61.51
REMARK 500 10 GLU A 26 -73.30 -77.01
REMARK 500 10 PRO A 54 104.67 -56.50
REMARK 500 10 VAL A 77 -167.42 -100.78
REMARK 500 10 LEU A 110 126.67 -170.92
REMARK 500 11 PRO A 54 85.39 -68.38
REMARK 500 11 VAL A 77 -165.98 -100.00
REMARK 500 11 ILE A 106 -40.45 -132.73
REMARK 500 11 LEU A 110 116.04 -174.36
REMARK 500 12 ARG A 2 73.97 62.28
REMARK 500 12 ASP A 60 18.97 58.65
REMARK 500 12 VAL A 77 -167.20 -102.94
REMARK 500 12 ASP A 93 91.26 -161.71
REMARK 500 12 THR A 108 -30.41 176.43
REMARK 500 12 PRO A 116 174.86 -55.29
REMARK 500 13 VAL A 77 -165.72 -106.34
REMARK 500 14 ARG A 2 95.76 -68.53
REMARK 500 14 PRO A 54 97.54 -66.61
REMARK 500 14 SER A 56 95.71 -62.88
REMARK 500 14 THR A 108 -35.60 -175.04
REMARK 500 14 PRO A 116 102.58 -55.70
REMARK 500 15 ALA A 24 138.34 -177.02
REMARK 500 16 ARG A 2 71.75 51.06
REMARK 500 16 PRO A 54 98.95 -63.74
REMARK 500
REMARK 500 THIS ENTRY HAS 63 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 16476 RELATED DB: BMRB
REMARK 900 RELATED ID: ATT13 RELATED DB: TARGETDB
DBREF 2KNR A 1 118 UNP Q7D0C7 Q7D0C7_AGRT5 1 118
SEQADV 2KNR GLN A -2 UNP Q7D0C7 EXPRESSION TAG
SEQADV 2KNR GLY A -1 UNP Q7D0C7 EXPRESSION TAG
SEQADV 2KNR HIS A 0 UNP Q7D0C7 EXPRESSION TAG
SEQRES 1 A 121 GLN GLY HIS MET ARG LEU LYS SER GLU MET PHE VAL SER
SEQRES 2 A 121 ALA LEU ILE ARG ARG VAL PHE ALA ALA GLY GLY PHE ALA
SEQRES 3 A 121 ALA VAL GLU LYS LYS GLY ALA GLU ALA ALA GLY ALA ILE
SEQRES 4 A 121 PHE VAL ARG GLN ARG LEU ARG ASP GLY ARG GLU ASN LEU
SEQRES 5 A 121 TYR GLY PRO ALA PRO GLN SER PHE ALA ASP ASP GLU ASP
SEQRES 6 A 121 ILE MET ARG ALA GLU ARG ARG PHE GLU THR ARG LEU ALA
SEQRES 7 A 121 GLY VAL GLU GLY GLU GLU ILE ALA ALA LEU LEU GLU ARG
SEQRES 8 A 121 GLU ARG ARG PHE ASP SER ASP LEU TRP VAL VAL GLU ILE
SEQRES 9 A 121 GLU THR ASP GLU ILE GLY THR LEU LEU THR LEU VAL ASP
SEQRES 10 A 121 GLN PRO GLN ALA
HELIX 1 1 LYS A 4 ALA A 19 1 16
HELIX 2 2 GLU A 61 ALA A 66 1 6
HELIX 3 3 GLU A 78 ASP A 93 1 16
SHEET 1 A 5 PHE A 22 LYS A 27 0
SHEET 2 A 5 TRP A 97 GLU A 102 -1 O VAL A 98 N GLU A 26
SHEET 3 A 5 ILE A 36 ARG A 41 1 N ARG A 41 O ILE A 101
SHEET 4 A 5 GLU A 47 PRO A 52 -1 O ASN A 48 N GLN A 40
SHEET 5 A 5 PHE A 70 VAL A 77 -1 O VAL A 77 N GLU A 47
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
(ATOM LINES ARE NOT SHOWN.)
END
