5IRD

Solution structure of Rv1466 from Mycobacterium tuberculosis, a protein associated with [Fe-S] complex assembly and repair - Seattle Structural Genomics Center for Infectious Disease target MytuD.17486.a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
2	2D 1H-13C HSQC aliphatic	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 800
3	2D 1H-13C HSQC aromatic	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 800
4	3D HNCACB	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian INOVA 600
5	3D CBCA(CO)NH	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
7	3D HNCO	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
6	3D H(CCO)NH	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
10	3D C(CO)NH	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian INOVA 500
9	2D Delta	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
8	Deuterium exchange	0.5 mM [U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	100% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
12	3D 1H-15N NOESY	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750
11	3D 1H-13C NOESY aliphatic	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 800
13	3D 1H-13C NOESY aromatic	1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12 M	7.0	1 atm	293	Varian VXRS 750

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	VXRS	750
4	Varian	VXRS	800

NMR Refinement
Method	Details	Software
torsion angle dynamics	STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 5.0% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS AND THE VDW LIMIT TO THE LOWER RESTRAINT. PARAM19 WAS USED FOR THE WATER REFINEMENT CALCULATIONS.	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	data analysis	Sparky	3.115	Goddard
5	peak picking	Sparky	3.115	Goddard
2	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	processing	Felix	2007	Accelrys Software Inc.
4	data analysis	PSVS	1.5	Bhattacharya and Montelione
6	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.