BMRB Entry 16944

Name: Chemical shift assignment of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g.
Published: 2010-06-22

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PDB ID: 2kyb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16944
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Chemical shift assignment of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g.

Deposition date:

2010-05-21

Original release date:

2010-06-22

Authors:

Mobley, Charles; Lee, Hsiau-Wei; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everrett, John; Montelione, Gaetano; Prestegard, James

Citation:

Citation: Mobley, Charles; Lee, Hsiau-Wei; Montelione, Gaetano; Prestegard, James. "Solution Structure of CpR82G" .

Assembly members:

Assembly members:
CpR82G, polymer, 68 residues, 12660.391 Da.

Natural source:

Natural source: Common Name: Clostridium perfringens Taxonomy ID: 1502 Superkingdom: Bacteria Kingdom: not available Genus/species: Clostridium perfringens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET 21-23C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CpR82G: MKTGIVNVSSSLNVRSSAST SSKVIGSLSGNTKVTIVGEE GAFYKIEYKGSHGYVAKEYI LEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
RDCs
- PEG
- GEL

Data type	Count
13C chemical shifts	244
15N chemical shifts	61
1H chemical shifts	342
residual dipolar couplings	95

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CpR82G	1

Entities:

Entity 1, CpR82G 68 residues - 12660.391 Da.

LEHHHHHH are at the C-terminus as part of a His -Tag. It is not included in the coordinate file.

1

MET

LYS

THR

GLY

ILE

VAL

ASN

VAL

SER

2

SER

LEU

ASN

VAL

ARG

SER

ALA

SER

THR

3

SER

LYS

VAL

ILE

GLY

SER

LEU

SER

GLY

4

ASN

THR

LYS

VAL

THR

ILE

VAL

GLY

GLU

5

GLY

ALA

PHE

TYR

LYS

ILE

GLU

TYR

LYS

GLY

6

SER

HIS

GLY

TYR

VAL

ALA

LYS

GLU

TYR

ILE

7

LEU

GLU

HIS

Samples:

sample_1: CpR82G, [U-100% 13C; U-100% 15N], 1.01 mM; sodium azide 0.02%; DTT 100 mM; Calcium Chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 95%; D2O 5%

sample_2: CpR82G, U-5% 13C; U-100% 15N, 0.98 mM; sodium azide 0.02%; DTT 100 mM; Calcium Chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 95%; D2O 5%

sample_1_Peg: CpR82G, [U-100% 13C; U-100% 15N], 0.67 mM; sodium azide 0.016%; DTT 81.73 mM; Calcium Chloride 4.09 mM; sodium chloride 81.73 mM; MES 16.35 mM; C12E5 PEG 4%; Hexanol 1.25%; H2O 82.88%; D2O 17.12%

sample_1_Gel: CpR82G 0.92 mM; sodium azide 0.018%; DTT 91.67 mM; Calcium Chloride 4.58 mM; sodium chloride 91.67 mM; MES 18.32 mM; Positively Charged Compressed Polyacrylamide Gel 7%; H2O 91.3%; D2O 8.7%

sample_conditions_1: ionic strength: 205 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC CT 28ms delay	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC CT 42ms delay	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC CT 56ms delay	sample_2	isotropic	sample_conditions_1
NH-J-modulation	sample_1_Peg	isotropic	sample_conditions_1
NH-J-modulation	sample_1_Gel	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
hbcbcgcdhdA	sample_1	isotropic	sample_conditions_1
hbcbcgcdceheA	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1

Software:

CYANA v2.1.5, Guntert, Mumenthaler and Wuthrich - structure solution

X-PLOR NIH v2.18, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMRViewJ v8.0.b17, Johnson, One Moon Scientific - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

PSVS, Bhattacharya and Montelione - data analysis

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 600 MHz