Experiment: 2NB9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
3	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
4	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
5	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
6	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
7	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
8	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
9	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
10	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298
11	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] protein, 1 mM ZINC ION	90% H2O/10% D2O	50	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.0	Bruker Biospin
2	chemical shift assignment	XEASY		Bartels et al.
3	data analysis	XEASY		Bartels et al.
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollman

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.