2KN9

Solution structure of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Seattle Structural Genomics Center for Infectious Disease target MytuD.01635.a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
2	2D 1H-13C HSQC	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
3	3D HNCACB	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
4	3D HN(COCA)CB	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
5	3D C(CO)NH	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
6	3D HNCO	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
7	3D 1H-15N NOESY	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
8	3D 1H-13C NOESY	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 90% H2O/10% D2O		0.12	7.1	ambient	293
9	Deuterium exchange	100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 1-2 mM [U-98% 13C; U-98% 15N] Rv3250c, 100% D2O		0.12	7.1	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	Structure determination was performed iteratively using CYANA (AUTO NoesyAssign). A total of 20 structures out of 100 with lowest target function from the final set of CYANA calculations were taken and refined by restrained molecular dynamics in explicit water (CNS). ZN-SG (2.20 - 2.40) and SG-SG (3.4 - 4.4) restraints were added only to the final set of CYANA calculations on the basis of calculations without the restraints and other physical data. At the explicit water refinement stage, 5% was added to the upper bound restraint.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	processing	Felix	2007	Accelrys Software Inc.
3	data analysis	Sparky	3.115	Goddard
4	data analysis	PSVS		Bhattacharya and Montelione
5	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.