HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-DEC-10 2L7K
TITLE SOLUTION NMR STRUCTURE OF PROTEIN CD1104.2 FROM CLOSTRIDIUM DIFFICILE,
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET CFR130
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE;
SOURCE 3 ORGANISM_TAXID: 272563;
SOURCE 4 STRAIN: 630;
SOURCE 5 GENE: CD1104.2, CD1104B;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET21-23C
KEYWDS STRUCTURAL GENOMICS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG),
KEYWDS 2 PSI-BIOLOGY, PROTEIN STRUCTURE INITIATIVE, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR S.V.S.R.K.PULAVARTI,A.ELETSKY,J.L.MILLS,D.K.SUKUMARAN,H.WANG,
AUTHOR 2 C.CICCOSANTI,H.JANJUA,T.B.ACTON,R.XIAO,J.K.EVERETT,H.LEE,
AUTHOR 3 J.H.PRESTEGARD,G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST STRUCTURAL
AUTHOR 4 GENOMICS CONSORTIUM (NESG)
REVDAT 5 14-JUN-23 2L7K 1 REMARK SEQADV
REVDAT 4 15-AUG-12 2L7K 1 KEYWDS
REVDAT 3 29-FEB-12 2L7K 1 AUTHOR JRNL
REVDAT 2 22-FEB-12 2L7K 1 VERSN KEYWDS
REVDAT 1 02-FEB-11 2L7K 0
JRNL AUTH S.V.S.R.K.PULAVARTI,A.ELETSKY,J.L.MILLS,D.K.SUKUMARAN,
JRNL AUTH 2 H.WANG,C.CICCOSANTI,H.JANJUA,T.B.ACTON,R.XIAO,J.K.EVERETT,
JRNL AUTH 3 H.LEE,J.H.PRESTEGARD,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF CFR130 FROM CLOSTRIDIUM DIFFICILE,
JRNL TITL 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET CFR130
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS, AUTOSTRUCTURE 2.1
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3 (CNS), HUANG, TEJERO, POWERS AND MONTELIONE
REMARK 3 (AUTOSTRUCTURE)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: ENERGY MINIMIZATION
REMARK 4
REMARK 4 2L7K COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-DEC-10.
REMARK 100 THE DEPOSITION ID IS D_1000102055.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 0.11
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1.61 MM [U-100% 13C; U-100% 15N]
REMARK 210 CFR130, 20 MM MES, 100 MM SODIUM
REMARK 210 CHLORIDE, 0.02 % SODIUM AZIDE, 5
REMARK 210 MM CALCIUM CHLORIDE, 10 MM DTT,
REMARK 210 50 UM DSS, 95% H2O/5% D2O; 1.68
REMARK 210 MM [U-5% 13C; U-100% 15N] CFR130,
REMARK 210 20 MM MES, 100 MM SODIUM
REMARK 210 CHLORIDE, 0.02 % SODIUM AZIDE, 5
REMARK 210 MM CALCIUM CHLORIDE, 10 MM DTT,
REMARK 210 50 UM DSS, 95% H2O/5% D2O; 1.68
REMARK 210 MM [U-5% 13C; U-100% 15N] CFR130,
REMARK 210 20 MM MES, 100 MM SODIUM
REMARK 210 CHLORIDE, 0.02 % SODIUM AZIDE, 5
REMARK 210 MM CALCIUM CHLORIDE, 10 MM DTT,
REMARK 210 50 UM DSS, 4 % PEG, 90% H2O/10%
REMARK 210 D2O; 1.68 MM [U-5% 13C; U-100%
REMARK 210 15N] CFR130, 20 MM MES, 100 MM
REMARK 210 SODIUM CHLORIDE, 0.02 % SODIUM
REMARK 210 AZIDE, 5 MM CALCIUM CHLORIDE, 10
REMARK 210 MM DTT, 50 UM DSS, 13.2 MG/ML
REMARK 210 PF1 PHAGE, 90% H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 2D 1H-13C HSQC
REMARK 210 ALIPHATIC; 2D 1H-13C HSQC
REMARK 210 AROMATIC; (4,3)D GFT-HNCACBCA;
REMARK 210 (4,3)D GFT-CBCACA(CO)NHN; 3D
REMARK 210 HNCO; 3D HN(CA)CO; 3D GFT HCCH-
REMARK 210 COSY-ALI; 3D GFT HCCH-COSY-ARO;
REMARK 210 3D SIMUTANEOUS 13C-AROMATIC,13C-
REMARK 210 ALIPHATIC,15N EDITED 1H-1H NOESY;
REMARK 210 3D HCCH-TOCSY-ALI; 2D 1H-13C CT-
REMARK 210 HSQC ALIPHATIC; (4,3)D GFT-
REMARK 210 HABCAB(CO)NHN; 2D 1H-15N J-
REMARK 210 MODULATED HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS, CYANA 3.0, AUTOSTRUCTURE
REMARK 210 2.1, AUTOASSIGN 2.1, XEASY,
REMARK 210 VNMRJ, TALOS+, CARA 1.8.4, PROSA
REMARK 210 6.4, PSVS
REMARK 210 METHOD USED : SIMULATED ANNEALING
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: 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: 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 THR A 53 -168.92 -110.37
REMARK 500 1 ILE A 62 89.92 62.04
REMARK 500 1 ALA A 64 76.44 -105.90
REMARK 500 1 ALA A 65 10.62 -151.69
REMARK 500 1 HIS A 72 -46.96 -133.60
REMARK 500 1 HIS A 73 95.58 69.52
REMARK 500 2 TYR A 15 -76.00 -104.64
REMARK 500 2 ASN A 16 76.16 53.40
REMARK 500 2 GLU A 54 -51.26 77.86
REMARK 500 2 ALA A 61 -121.71 54.68
REMARK 500 2 GLU A 70 156.84 71.64
REMARK 500 2 HIS A 71 -46.27 78.12
REMARK 500 3 ILE A 2 -155.69 57.12
REMARK 500 3 TYR A 15 -84.16 -106.33
REMARK 500 3 ASN A 16 87.02 46.58
REMARK 500 3 GLU A 17 -83.98 -93.17
REMARK 500 3 ALA A 61 -85.03 63.92
REMARK 500 3 PHE A 63 -79.83 72.12
REMARK 500 3 LEU A 69 -83.73 64.71
REMARK 500 3 HIS A 73 -54.50 74.83
REMARK 500 3 HIS A 74 168.98 68.13
REMARK 500 4 PHE A 63 -64.98 -90.02
REMARK 500 4 HIS A 72 -30.63 -146.92
REMARK 500 5 TYR A 15 -86.84 -95.98
REMARK 500 5 ASN A 16 85.32 53.87
REMARK 500 5 GLU A 17 -81.87 -88.82
REMARK 500 5 ALA A 61 -101.05 57.66
REMARK 500 5 ALA A 64 -166.13 70.66
REMARK 500 5 ALA A 65 -22.45 78.28
REMARK 500 5 HIS A 73 -90.80 60.58
REMARK 500 6 GLU A 17 -117.88 -118.66
REMARK 500 6 PHE A 33 -134.56 -108.23
REMARK 500 6 MET A 34 -105.44 61.11
REMARK 500 6 ASP A 35 -69.08 -159.19
REMARK 500 6 GLU A 36 -40.91 176.01
REMARK 500 6 ALA A 61 -127.70 53.82
REMARK 500 6 GLU A 70 -11.38 75.26
REMARK 500 7 GLU A 54 -66.15 79.72
REMARK 500 7 ILE A 62 104.90 64.39
REMARK 500 7 PHE A 63 -60.97 -93.21
REMARK 500 8 MET A 34 -75.78 -67.53
REMARK 500 8 ASP A 35 169.74 179.64
REMARK 500 8 ILE A 62 88.37 56.63
REMARK 500 8 ALA A 65 -1.66 -143.14
REMARK 500 8 HIS A 73 115.61 72.57
REMARK 500 9 ASP A 35 -77.34 -76.27
REMARK 500 9 GLU A 36 -47.01 -175.94
REMARK 500 9 THR A 53 -168.11 -112.01
REMARK 500 9 ALA A 61 -107.22 53.87
REMARK 500 9 PHE A 63 -85.94 -91.87
REMARK 500
REMARK 500 THIS ENTRY HAS 123 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 17359 RELATED DB: BMRB
REMARK 900 RELATED ID: CFR130 RELATED DB: TARGETDB
DBREF 2L7K A 1 68 UNP Q18AW3 Q18AW3_CLOD6 1 68
SEQADV 2L7K LEU A 69 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K GLU A 70 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 71 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 72 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 73 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 74 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 75 UNP Q18AW3 EXPRESSION TAG
SEQADV 2L7K HIS A 76 UNP Q18AW3 EXPRESSION TAG
SEQRES 1 A 76 MET ILE ARG LEU THR ILE GLU GLU THR ASN LEU LEU SER
SEQRES 2 A 76 ILE TYR ASN GLU GLY GLY LYS ARG GLY LEU MET GLU ASN
SEQRES 3 A 76 ILE ASN ALA ALA LEU PRO PHE MET ASP GLU ASP MET ARG
SEQRES 4 A 76 GLU LEU ALA LYS ARG THR LEU ALA LYS ILE ALA PRO LEU
SEQRES 5 A 76 THR GLU ASN GLU TYR ALA GLU LEU ALA ILE PHE ALA ALA
SEQRES 6 A 76 ASP GLU VAL LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 THR A 5 ASN A 16 1 12
HELIX 2 2 GLY A 18 ALA A 30 1 13
HELIX 3 3 ASP A 35 ALA A 50 1 16
HELIX 4 4 THR A 53 ALA A 61 1 9
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