Experiment: 2LVF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide	90% H2O/10% D2O	0.02	5.8	ambient	303
2	3D 1H-15N NOESY	1 mM [U-13C; U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide	90% H2O/10% D2O	0.02	5.8	ambient	303
3	3D 1H-13C NOESY	1 mM [U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide	90% H2O/10% D2O	0.02	5.8	ambient	303
4	3D HNHA	1 mM [U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide	90% H2O/10% D2O	0.02	5.8	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AMX	500

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		XPLOR-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	12
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore
2	geometry optimization	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore
3	structure solution	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	peak picking	CcpNmr Analysis		Vranken et.al
6	data analysis	CcpNmr Analysis		Vranken et.al
7	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	refinement	Protein Constructor		Zdunek, Janusz

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.