Experiment: 2MQ1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
2	3D HNCACB	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
3	3D CBCA(CO)NH	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
4	3D HCCH-TOCSY	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
5	3D HNCACB	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
6	3D HNCO	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
7	3D HN(CO)CA	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
8	3D HBHA(CO)NH	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
9	3D 1H-15N NOESY	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298
10	3D HN(COCA)CB	50 mM [U-100% 13C; U-100% 15N; U-80% 2H] potassium phosphate-1, 5 mM DTT-2	95% H2O/5% D2O	0.05	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.