Experiment: 2RNJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
2	2D 1H-13C HSQC	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
3	3D CBCA(CO)NH	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
4	3D C(CO)NH	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
5	3D HNCO	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
6	3D HNCACB	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
7	3D H(CCO)NH	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
8	3D HCCH-TOCSY	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
9	3D 1H-15N NOESY	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
10	3D HCCH-TOCSY	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
11	3D 1H-13C NOESY	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
12	2D (HB)CB(CGCD)HD	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308
13	2D (HB)CB(CGCDCE)HE	10mM sodium phosphate; 750mM sodium chloride; 0.05% sodium azide; 0.3mM [U-98% 13C; U-98% 15N] protein sample; 90% H2O/10% D2O	90% H2O/10% D2O	0.5	7.8	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	NMRS	600

NMR Refinement
Method	Details	Software
simulated annealing, additional refinement	THE STRUCTURE WAS DETERMINED FROM A COMBINATION OF NOE DISTANCE RESTRAINTS AND BACKBONE DIHEDRAL ANGLE RESTRAINTS. Final refinement was performed in explicit solvent	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	peak picking	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	PISTACHIO		Eghbalnia, Bahrami, Wang, Assadi and Markley
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	peak picking	NMRView		Johnson, One Moon Scientific

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.