Experiment: 2M01

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
2	2D 1H-13C HSQC	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
3	2D 1H-13C HSQC aromatic	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
4	3D CBCA(CO)NH	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
5	3D HNCO	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
6	3D HNCA	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
7	3D HN(CO)CA	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
8	3D HNCACB	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
9	3D HCCH-TOCSY	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
10	3D 1H-15N NOESY	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298
11	3D 1H-13C NOESY	20 mM potassium phosphate-1, 1 mM [U-100% 13C; U-100% 15N] entity-2	90% H2O/10% D2O	20	6.0	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CARA		Keller and Wuthrich
4	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
5	data analysis	CSI		David Wishart, Brian Sykes, Leigh Willard, Tim Jellard
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
8	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollman
9	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
10	data analysis	ProcheckNMR		Laskowski and MacArthur

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 R01GM157729.