BMRB Entry 17359

Name: Solution NMR Structure of protein CD1104.2 from Clostridium difficile, Northeast Structural Genomics Consortium Target CfR130
Published: 2011-01-05

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PDB ID: 2l7k
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17359
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR Structure of protein CD1104.2 from Clostridium difficile, Northeast Structural Genomics Consortium Target CfR130

Deposition date:

2010-12-13

Original release date:

2011-01-05

Authors:

Pulavarti, Surya Venkata SRK; Eletsky, Alexander; Mills, Jeffrey; Sukumaran, Dinesh; Wang, Huang; Ciccosanti, Colleen; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everett, John; Lee, Hsiau-Wei; Prestegard, James; Montelione, Gaetano; Szyperski, Thomas

Citation:

Citation: Pulavarti, Surya Venkata SRK; Eletsky, Alexander; Mills, Jeffrey; Sukumaran, Dinesh; Wang, Huang; Ciccosanti, Colleen; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everett, John; Lee, Hsiau-Wei; Prestegard, James; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of protein CD1104.2 from Clostridium difficile, Northeast Structural Genomics Consortium Target CfR130" To be published ., .-..

Assembly members:

Assembly members:
CfR130, polymer, 76 residues, 8751.025 Da.

Natural source:

Natural source: Common Name: Clostridium difficile Taxonomy ID: 1496 Superkingdom: Bacteria Kingdom: not available Genus/species: Clostridium difficile

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21-23C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CfR130: MIRLTIEETNLLSIYNEGGK RGLMENINAALPFMDEDMRE LAKRTLAKIAPLTENEYAEL AIFAADEVLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	314
15N chemical shifts	74
1H chemical shifts	523

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CfR130	1

Entities:

Entity 1, CfR130 76 residues - 8751.025 Da.

1

MET

ILE

ARG

LEU

THR

ILE

GLU

THR

ASN

2

LEU

SER

ILE

TYR

ASN

GLU

GLY

LYS

3

ARG

GLY

LEU

MET

GLU

ASN

ILE

ASN

ALA

4

LEU

PRO

PHE

MET

ASP

GLU

ASP

MET

ARG

GLU

5

LEU

ALA

LYS

ARG

THR

LEU

ALA

LYS

ILE

ALA

6

PRO

LEU

THR

GLU

ASN

GLU

TYR

ALA

GLU

LEU

7

ALA

ILE

PHE

ALA

ASP

GLU

VAL

LEU

GLU

8

HIS

Samples:

sample_4: CfR130, [U-5% 13C; U-100% 15N], 1.68 mM; MES 20 mM; sodium chloride 100 mM; sodium azide 0.02%; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; D2O 10%; H2O 90%; Pf1 phage 13.2 mg/ml

sample_1: CfR130, [U-100% 13C; U-100% 15N], 1.61 mM; MES 20 mM; sodium chloride 100 mM; sodium azide 0.02%; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; D2O 5%; H2O 95%

sample_2: CfR130, [U-5% 13C; U-100% 15N], 1.68 mM; MES 20 mM; sodium chloride 100 mM; sodium azide 0.02%; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; D2O 5%; H2O 95%

sample_3: CfR130, [U-5% 13C; U-100% 15N], 1.68 mM; MES 20 mM; sodium chloride 100 mM; sodium azide 0.02%; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; D2O 10%; H2O 90%; PEG 4%

sample_conditions_1: ionic strength: 0.11 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
(4,3)D GFT-HNCACBCA	sample_1	isotropic	sample_conditions_1
(4,3)D GFT-CBCACA(CO)NHN	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D GFT HCCH-COSY-ali	sample_1	isotropic	sample_conditions_1
3D GFT HCCH-COSY-aro	sample_1	isotropic	sample_conditions_1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY-ali	sample_1	isotropic	sample_conditions_1
2D 1H-13C CT-HSQC aliphatic	sample_2	isotropic	sample_conditions_1
(4,3)D GFT-HABCAB(CO)NHN	sample_1	isotropic	sample_conditions_1
2D 1H-15N J-modulated HSQC	sample_3	anisotropic	sample_conditions_1
2D 1H-15N J-modulated HSQC	sample_4	anisotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement, structure solution

AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - data analysis,chemical shift assignment

XEASY, Bartels et al. - data analysis,peak picking,chemical shift assignment

VNMRJ, Varian - collection

TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization

CARA v1.8.4, Keller and Wuthrich - data analysis

PROSA v6.4, Guntert - processing

PSVS, Bhattacharya and Montelione - analysis of structure

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 600 MHz
Varian INOVA 750 MHz

PDB	2L7K
EMBL	CAJ67952 CCL09941 CCL67833 CCL71552 CCL94504
GB	AJP10794 EQE02915
REF	WP_011861106 WP_021361577 WP_032509728 YP_001087591