Experiment: 2KQZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
2	3D HNCA	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
3	3D HN(CO)CA	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
4	3D HNCO	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
5	3D HN(CO)CA	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
6	3D HCCH-TOCSY	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
7	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
8	3D HNCACB	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
9	2D 1H-1H NOESY	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
10	2D 1H-1H NOESY	1.0 mM XCCD	100% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
11	2D 1H-13C HSQC	0.7 mM [U-13C] XCCD	100% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
12	3D 1H-13C NOESY	0.7 mM [U-13C] XCCD	100% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
13	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298
14	3D 1H-15N NOESY	0.7 mM [U-100% 13C; U-100% 15N; U-70% 2H] XCCD, 0.7 mM [U-15N; U-50% 2H] XCCD, 0.7 mM [U-15N; 100% 2H] XCCD, 0.5 mM [U-15N] XCCD, 1.0 mM XCCD	90% H2O/10% D2O	20 mM phosphate, 50 mM NaCl	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Varian	INOVA	900

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on a total of 2721 restraints, 2503 are NOE-derived distance constraints, 76 distance restraints from hydrogen bonds, 142 dihedral angle restraints.	VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	35
Conformers Submitted Total Number	35
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe	2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	XEASY	6.4	Bartels et al.
4	data analysis	XEASY	6.4	Bartels et al.
5	peak picking	XEASY	6.4	Bartels et al.
6	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich
7	data analysis	CARA	1.8.4	Keller and Wuthrich
8	peak picking	CARA	1.8.4	Keller and Wuthrich
9	refinement	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore
10	structure solution	X-PLOR NIH	2.24	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.