Experiment: 2NCJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
2	3D HNCO	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
3	3D CBCA(CO)NH	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
4	3D HNCACB	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
5	3D C(CO)NH	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
6	3D H(CCO)NH	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
7	3D HBHA(CO)NH	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
8	3D HCCH-TOCSY	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
9	3D 1H-15N NOESY	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
10	3D 1H-13C NOESY aliphatic	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
11	3D 1H-13C NOESY aromatic	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
12	(HB)CB(CGCD)HD	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
13	(HB)CB(CGCDCE)HE	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
14	2D 1H-13C HSQC aliphatic	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
15	2D ARTSY	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310
16	3D HCA(CO)N	0.4-0.6 mM [U-13C; U-15N] PriC	95% H2O/5% D2O	20	6.5	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Varian	INOVA	600
4	Varian	INOVA	800
5	Bruker	AVANCE	750
6	Varian	INOVA	900

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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	peak picking	PIPP		Garrett
3	data analysis	PIPP		Garrett
4	chemical shift assignment	PIPP		Garrett
5	dihedral angle prediction	TALOS		Cornilescu, Delaglio and Bax
6	geometry optimization	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.