2KYB

Solution structure of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D C(CO)NH	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
2	3D 1H-15N NOESY	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
3	3D 1H-13C NOESY	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
4	3D CBCA(CO)NH	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
5	2D 1H-13C HSQC	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
6	2D 1H-15N HSQC	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
7	3D HBHA(CO)NH	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
8	3D HCCH-TOCSY	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
9	3D H(CCO)NH	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
10	3D HNCACB	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
11	2D 1H-13C HSQC CT 28ms delay	0.98 mM U-5% 13C; U-100% 15N CpR82G-7, 0.02 % sodium azide-8, 100 mM DTT-9, 5 mM Calcium Chloride-10, 100 mM sodium chloride-11, 20 mM MES-12	95% H2O/5% D2O	205	6.5	ambient	298
12	2D 1H-13C HSQC CT 42ms delay	0.98 mM U-5% 13C; U-100% 15N CpR82G-7, 0.02 % sodium azide-8, 100 mM DTT-9, 5 mM Calcium Chloride-10, 100 mM sodium chloride-11, 20 mM MES-12	95% H2O/5% D2O	205	6.5	ambient	298
13	2D 1H-13C HSQC CT 56ms delay	0.98 mM U-5% 13C; U-100% 15N CpR82G-7, 0.02 % sodium azide-8, 100 mM DTT-9, 5 mM Calcium Chloride-10, 100 mM sodium chloride-11, 20 mM MES-12	95% H2O/5% D2O	205	6.5	ambient	298
14	NH-J-modulation	0.67 mM [U-100% 13C; U-100% 15N] CpR82G-13, 0.016 % sodium azide-14, 81.73 mM DTT-15, 4.09 mM Calcium Chloride-16, 81.73 mM sodium chloride-17, 16.35 mM MES-18, 4 % C12E5 PEG-19, 1.25 % Hexanol-20	82.88% H2O/17.12% D2O	205	6.5	ambient	298
15	NH-J-modulation	0.92 mM CpR82G-21, 0.018 % sodium azide-22, 91.67 mM DTT-23, 4.58 mM Calcium Chloride-24, 91.67 mM sodium chloride-25, 18.32 mM MES-26, 7 % Positively Charged Compressed Polyacrylamide Gel-27	91.3% H2O/8.7% D2O	205	6.5	ambient	298
16	3D HNCO	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
17	hbcbcgcdhdA	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
18	hbcbcgcdceheA	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298
19	2D 1H-13C HSQC aromatic	1.01 mM [U-100% 13C; U-100% 15N] CpR82G-1, 0.02 % sodium azide-2, 100 mM DTT-3, 5 mM Calcium Chloride-4, 100 mM sodium chloride-5, 20 mM MES-6	95% H2O/5% D2O	205	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1.5	Guntert, Mumenthaler and Wuthrich
2	refinement	X-PLOR NIH	2.18	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	NMRViewJ	8.0.b17	Johnson, One Moon Scientific
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	data analysis	PSVS		Bhattacharya and Montelione

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

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2KYB

Solution structure of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g