Experiment: 2NCA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
2	2D 1H-13C HMQC	0.5 mM U-2H; VILMA methyl 1H/13C N-Cdc37	100% D2O	0.1	7.5	ambient	303
3	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
4	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
5	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
6	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
7	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
8	3D HCACO	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
9	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
10	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
11	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
12	3D 1H-15N NOESY	0.5 mM [U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
13	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] N-Cdc37	90% H2O/10% D2O	0.1	7.5	ambient	303
14	HMQC-NOESY-HMQC	0.5 mM U-2H; VILMA methyl 1H/13C N-Cdc37	100% D2O	0.1	7.5	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Sparky		Goddard
3	data analysis	TALOS		Cornilescu, Delaglio and Bax
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CYANA		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.