Experiment: 2L7U

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
2	2D 1H-13C HSQC	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
3	3D CBCA(CO)NH	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
4	3D HNCO	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
5	3D HNCA	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
6	3D HNCACB	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
7	3D HBHA(CO)NH	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
8	3D HN(CO)CA	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
9	3D HN(CA)CO	0.1 mM [U-100% 13C; U-100% 15N] V domain, 0.3 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
10	3D 1H-15N NOESY	0.32 mM [U-100% 13C; U-100% 15N] V domain, 1 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
11	3D 1H-13C NOESY	0.32 mM [U-100% 13C; U-100% 15N] V domain, 1 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298
12	3D 1H-13C NOESY aromatic	0.32 mM [U-100% 13C; U-100% 15N] V domain, 1 mM CEL-PEP	90% H2O/10% D2O	130	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	25
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	CARA		Bartels et al.
3	refinement	CYANA	2.1	Guntert, Mumenthaler 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.