Experiment: 2KX0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D CBCA(CO)NH	1 mM [U-100% 13C] UBB+1-2	100% D2O	150	7	AMBIENT	298
2	3D HNCO	1 mM [U-100% 13C] UBB+1-2	100% D2O	150	7	AMBIENT	298
3	3D HNCA	1 mM [U-100% 13C] UBB+1-2	100% D2O	150	7	AMBIENT	298
4	3D HNCACB	1 mM [U-100% 13C] UBB+1-2	100% D2O	150	7	AMBIENT	298
5	3D HBHA(CO)NH	1 mM [U-100% 13C] UBB+1-2	100% D2O	150	7	AMBIENT	298
6	3D 1H-15N NOESY	1 mM [U-99% 15N] UBB+1-1	90% H2O/10% D2O	150	7	AMBIENT	298
7	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] UBB+1-3	90% H2O/10% D2O	150	7	AMBIENT	298
8	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] UBB+1-3	90% H2O/10% D2O	150	7	AMBIENT	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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	refinement	CYANA	2.2.5	P.GUNTERT ET AL.
2	structure solution	CYANA	2.2.5	P.GUNTERT ET AL.
3	chemical shift assignment	CYANA	2.2.5	P.GUNTERT ET AL.
4	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	collection	XwinNMR		Bruker Biospin
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	peak picking	Sparky		Goddard
8	geometry optimization	ProcheckNMR		Laskowski and MacArthur
9	data analysis	TALOS		Cornilescu, Delaglio and Bax
10	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione

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.