2N6G

Solution structure of an MbtH-like protein from Mycobacterium avium, Seattle Structural Genomics Center for Infectious Disease target MyavA.01649.c

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, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
2	2D 1H-13C HSQC aliphatic	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
3	3D HNCO	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
4	3D C(CO)NH	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
5	3D CBCA(CO)NH	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
6	3D HNCACB	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
7	3D 1H-15N NOESY	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
8	3D 1H-13C NOESY aliphatic	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
9	3D 1H-13C NOESY aromatic	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
10	3D H(CCO)NH	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293
11	deuterium exchange	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT	93% H2O/7% D2O	.12	7	ambient	293

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

NMR Refinement
Method	Details	Software
molecular 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 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)

Additional NMR Experimental Information
Details	The sample was not very stable and multiple samples were made (same conditions) to collect the data.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	processing	Felix	2007	Accelrys Software Inc.
4	data analysis	Sparky	3.115	Goddard
5	peak picking	Sparky	3.115	Goddard
6	data analysis	PSVS	1.5	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.