Experiment: 5ZUX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] Rok, 2.5 mM 1H_12C_14N Seq1	90% H2O/10% D2O	50 mM NaCl mM	6.0	ambient bar	298	Bruker AVANCE 950
2	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] Rok, 2.5 mM 1H_12C_14N Seq1	90% H2O/10% D2O	50 mM NaCl mM	6.0	ambient bar	298	Bruker AVANCE 950
3	3D F1-15N/13C filtered, F2-13C edited NOESY	0.5 mM [U-99% 13C; U-99% 15N] Rok, 2.5 mM 1H_12C_14N Seq1	90% H2O/10% D2O	50 mM NaCl mM	6.0	ambient bar	308	Bruker AVANCE 950
4	2D F1, F2-15N/13C-filtered 1H-1H NOESY	0.5 mM [U-99% 13C; U-99% 15N] Rok, 2.5 mM 1H_12C_14N Seq1	90% H2O/10% D2O	50 mM NaCl mM	6.0	ambient bar	308	Bruker AVANCE 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	SANE		Duggan, Legge, Dyson & Wright
4	peak picking	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.