2KPI

Solution NMR structure of Streptomyces coelicolor SCO3027 modeled with Zn+2 bound, Northeast Structural Genomics Consortium Target RR58

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
2	2D 1H-13C HSQC	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
3	3D 1H-15N NOESY	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
4	3D 1H-13C NOESY aliph	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
5	3D HNCO	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
6	3D CBCA(CO)NH	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
7	3D HNCACB	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
8	3D HBHA(CO)NH	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
9	3D HCCH-TOCSY	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
10	3D HCCH-TOCSY	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
11	4D HCCH NOESY	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	100% D2O	200	7.0	ambient	293
12	3D C(CO)NH	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
13	3D H(CCO)NH	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293
14	2D 1H-13C HSQC	10 mM Tris, 300 mM sodium chloride, 10 mM zinc chloride, 10 mM DTT, 0.01 % sodium azide, 0.9 mM [U-7% 13C; U-100% 15N] protein	95% H2O/5% D2O	200	7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE III	850
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing	xplor with hydrogen bond potential refinement	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.4	Bruker Biospin
4	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	structure solution	X-PLOR NIH	2.20	Schwieters, Kuszewski, Tjandra and Clore
6	data analysis	Sparky	3.113	Goddard
7	structure validation	PSVS	1.3	Bhattacharya and Montelione
8	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
9	data analysis	PdbStat	5.0	(PDBStat) R. Tejero, G.T. Montelione
10	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.