Experiment: 2MEW

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
2	3D HNCO	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
3	3D HNCA	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
4	3D CBCA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
5	3D HNCACB	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
6	3D C(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
7	3D HBHA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
8	3D HCCH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
9	3D CCH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
10	3D 1H-15N NOESY	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
11	3D 1H-13C NOESY aliphatic	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
12	2D 1H-13C HSQC aliphatic	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323
13	2D 1H-13C HSQC aromatic	0.9 mM [U-99% 13C; U-99% 15N] protein, 25 mM HEPES, 50 mM sodium chloride	90% H2O/10% D2O		7.5	ambient	323

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	160
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	peak picking	NMRView		Johnson, One Moon Scientific
4	refinement	XPLOR

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.