Experiment: 2LC0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5 mM [U-15N] Rv0020c_Nter-1	95% H2O/5% D2O	100	6.8	ambient	293
2	3D 1H-15N TOCSY	0.5 mM [U-15N] Rv0020c_Nter-1	95% H2O/5% D2O	100	6.8	ambient	293
3	3D HNCA	0.5 mM [U-13C; U-15N] Rv0020c_Nter-2	95% H2O/5% D2O	100	6.8	ambient	293
4	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] Rv0020c_Nter-2	95% H2O/5% D2O	100	6.8	ambient	293
5	3D HNCACB	0.5 mM [U-13C; U-15N] Rv0020c_Nter-2	95% H2O/5% D2O	100	6.8	ambient	293
6	3D HNCO	0.5 mM [U-13C; U-15N] Rv0020c_Nter-2	95% H2O/5% D2O	100	6.8	ambient	293
7	3D HCACO	0.5 mM [U-13C; U-15N] Rv0020c_Nter-2	95% H2O/5% D2O	100	6.8	ambient	293

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

NMR Refinement
Method	Details	Software
simulated annealing	Water refinement with RECOORD scripts	Gifa

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Gifa	4.44	Delsuc
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
4	angle prediction	TALOS+	1.2009.0721.18	Cornilescu, Delaglio and Bax

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 R01GM157729.