Experiment: 2MAW

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
2	2D 1H-13C HSQC	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
3	3D HNCO	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
4	3D HNCA	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
5	3D HN(CO)CA	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
6	3D 1H-15N NOESY	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318
7	3D 1H-13C NOESY	0.25 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.01	4.7	ambient	318

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.