Experiment: 2MQD

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	APSY 4D-HACANH	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
2	APSY 5D-HACACONH	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
3	APSY 5D-CBCACONH	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
4	2D 1H-15N HSQC	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
5	3D 1H-15N NOESY	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
6	3D 1H-13C NOESY aliphatic	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308
7	3D 1H-13C NOESY aromatic	1.2 mM [U-99% 13C; U-98% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide	95% H2O/5% D2O	0.0798	6.0	ambient	308

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

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert P.
2	refinement	CYANA		Guntert P.
3	structure solution	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
4	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
5	collection	TopSpin		Bruker Biospin
6	processing	TopSpin		Bruker Biospin
7	chemical shift assignment	CARA		Keller and Wuthrich
8	data analysis	CARA		Keller and Wuthrich
9	peak picking	j-UNIO		Herrmann, Guntert and Wuthrich
10	structure solution	j-UNIO		Herrmann, Guntert and Wuthrich

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.