Experiment: 2JM6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
2	3D 1H-15N NOESY	0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
3	3D 1H-13C NOESY	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
4	3D 1H-15N NOESY	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
5	3D HNHA	0.5 mM [U-15N] MCL-1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
6	3D HNHA	0.5 mM [U-15N] MCL-1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
7	3D HNHB	0.5 mM [U-15N] MCL-1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
8	3D HNHB	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
9	3D HNCA	0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
10	3D HNCA	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
11	3D HCCH-TOCSY	0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
12	3D HCCH-TOCSY	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
13	3D HNCO	0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298
14	3D HNCO	0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O	95% H2O/5% D2O	120	6.7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AV	500
2	Bruker	DRX	600
3	Bruker	AV	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	lowest energy, least restraint violations, structures with acceptable covalent geometry
Conformers Calculated Total Number	256
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using standard 3D heteronuclear methods

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	BRUKER BIOSPIN
2	structure solution	TopSpin	1.3	BRUKER BIOSPIN
3	structure solution	XEASY	1.3.13	Bartels et al.
4	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	refinement	X-PLOR NIH	2.14	Schwieters, Kuszewski, Tjandra and Clore

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.