Experiment: 2KPY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
2	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
3	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
4	3D HNCA	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
5	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
6	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
7	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
8	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
9	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
10	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298
11	3D 1H-15N TOCSY	1 mM [U-99% 13C; U-99% 15N] Art v 1 protein	90% H2O/10% D2O	100	5.8	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, TORSION ANGLE 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 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	data analysis	TopSpin	2.1	Bruker Biospin
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	CARA	1.84	Keller and Wuthrich
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.