Experiment: 2LQO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
2	2D 1H-13C HSQC	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
3	2D 1H-1H NOESY	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
4	3D CBCA(CO)NH	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
5	3D HNCO	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
6	3D HNCACB	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
7	3D HBHA(CO)NH	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
8	3D C(CO)NH	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
9	3D HCCH-TOCSY	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
10	3D 1H-15N NOESY	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
11	3D 1H-13C NOESY	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
12	HBCBCGCDHD	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298
13	HBCBCGCDCEHE	0.8-1.0 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0	6.6	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian		600
2	Varian		800

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	chemical shift assignment	CCPNMR		CCPN
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.