Experiment: 2M9Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 15N] protein	90% H2O/10% D2O	0.12	6.5	ambient	298
2	2D 1H-13C HSQC aliphatic	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
3	2D 1H-13C HSQC aromatic	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
4	3D 1H-15N NOESY	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 15N] protein	90% H2O/10% D2O	0.12	6.5	ambient	298
5	3D 1H-13C NOESY aliphatic	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 15N] protein	90% H2O/10% D2O	0.12	6.5	ambient	298
6	3D 1H-13C NOESY aromatic	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
7	3D HNCACB	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 15N] protein	90% H2O/10% D2O	0.12	6.5	ambient	298
8	3D CBCA(CO)NH	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 15N] protein	90% H2O/10% D2O	0.12	6.5	ambient	298
9	3D 1H-13C NOESY aliphatic	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
10	2D (HB)CB(CGCD)HD	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
11	2D (HB)CB(CGCDCE)HE	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298
12	2D HCN	20 mM MES, 120 mM sodium chloride, 5 mM DTT, 2.3 mM [U-98% 13C; U-98% 15N] protein	100% D2O	0.12	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics	WITH EXPLICIT SOLVENT AND FULL ELECTROSTATICS, WITH EXPLICIT SOLVENT AND FULL ELECTROSTATICS	VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	Varian VnmrJ 2.2D	Varian
2	processing	NMRPipe	2013.021.23.09	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw	Ver 7.9 Rev 2013.021.23.09	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	NMRView	9.0.0beta76	Johnson, One Moon Scientific
5	chemical shift assignment	NMRView	9.0.0beta76	Johnson, One Moon Scientific
6	peak picking	NMRView	9.0.0beta76	Johnson, One Moon Scientific
7	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
8	refinement	X-PLOR NIH	2.33	Schwieters, Kuszewski, Tjandra and Clore
9	data analysis	Procheck	3.5.4	Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho

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.