Experiment: 2LE8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
2	3D HNCO	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
3	3D CBCA(CO)NH	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
4	3D HNCACB	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
5	3D C(CO)NH	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
6	3D H(CCO)NH	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
7	3D HCCH-TOCSY	25 mM [U-100% 15N] MES-6, 300 mM sodium chloride-7, 1 % glycerol-8, 0.8 mM [U-100% 13C; U-100% 15N] entity_1-9, 1.0 mM entity_2-10	90% H2O/10% D2O	3	6.5	ambient	310
8	3D 1H-13C NOESY	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
9	3D 1H-15N NOESY	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
10	13C/15N filtered-C13 edited NOE	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310
11	2D 1H-13C HSQC	25 mM MES-1, 300 mM sodium chloride-2, 1 % glycerol-3, 0.8 mM [U-100% 13C; U-100% 15N] entity_2-4, 1 mM entity_1-5	90% H2O/10% D2O	3	6.5	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
torsion angle dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	19
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	Sparky		Goddard
4	chemical shift assignment	Sparky		Goddard
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	HADDOCK1.3		Alexandre Bonvin
8	geometry optimization	ProcheckNMR		Laskowski and MacArthur

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.