Experiment: 2L4Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
2	3D CBCA(CO)NH	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
3	3D C(CO)NH	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
4	3D HNCO	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
5	3D HNCA	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
6	3D HNCACB	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
7	3D HBHA(CO)NH	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
8	3D HN(CO)CA	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
9	3D H(CCO)NH	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
10	3D HCCH-TOCSY	50 mM potassium phosphate-2	100% D2O	.05	6.3	ambient atm	298
11	3D 1H-15N NOESY	50 mM potassium phosphate-1	90% H2O/10% D2O	.05	6.3	ambient atm	298
12	3D 1H-13C NOESY	50 mM potassium phosphate-2	100% D2O	.05	6.3	ambient atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	Cyana, AMBER	CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	data analysis	NMRView		Johnson, One Moon Scientific
5	chemical shift assignment	Sparky		Goddard
6	data analysis	Sparky		Goddard
7	peak picking	Sparky		Goddard
8	geometry optimization	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
9	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm

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.