2KVC

Solution structure of the Mycobacterium tuberculosis protein Rv0543c, a member of the DUF3349 superfamily. Seattle Structural Genomics Center for Infectious Disease target MytuD.17112.a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
2	3D HNCACB	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
3	3D C(CO)NH	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
4	3D HN(COCA)CB	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
5	3D HNCO	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
6	2D 1H-13C HSQC	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
7	3D 1H-15N NOESY	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
8	3D 1H-13C NOESY	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
9	2D 1H-15N HSQC	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	100% D2O	300	7.0	ambient	293
10	3D H(CCO)NH	1-2 mM Rv0543c, 300 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Varian	UNITYPLUS	500

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 1% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS. FROM THIS SET OF 20 STRUCTURES 15 STRUCTURES WITH THE FEWEST/FURTHEST CLOSE CONTACTS WERE SELECTED AND SUBMITTED.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, P. et al.
2	processing	Felix	2007	Accelrys Software Inc.
3	data analysis	SPARKY	3.115	Goddard, T. et al.
4	data analysis	PSVS	1.1	Bhattacharya, A. et al.
5	refinement	CNS	1.1	Brunger, A. et al.

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.