Experiment: 2N52

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
2	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
3	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
4	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
5	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
6	3D HN(COCA)CB	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
7	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
8	3D 1H-15N TOCSY	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
9	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
10	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303
11	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	0.15	7.4	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert P.

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.