Experiment: 2JX9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1-2 mM [U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 95% H2O/5% D2O	95% H2O/5% D2O	30	7	ambient	303
2	2D 1H-13C HSQC	1-2 mM [U-100% 13C; U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 100% D2O	100% D2O	30	7	ambient	303
3	3D HNHA	1-2 mM [U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 95% H2O/5% D2O	95% H2O/5% D2O	30	7	ambient	303
4	3D 1H-15N NOESY	1-2 mM [U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 95% H2O/5% D2O	95% H2O/5% D2O	30	7	ambient	303
5	3D HNHB	1-2 mM [U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 95% H2O/5% D2O	95% H2O/5% D2O	30	7	ambient	303
6	4D 13C/13C NOESY	1-2 mM [U-100% 13C; U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 100% D2O	100% D2O	30	7	ambient	303
7	2D 13C methyl-carbonyl	1-2 mM [U-100% 13C; U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 100% D2O	100% D2O	30	7	ambient	303
8	2D 13C methyl-nitrogen	1-2 mM [U-100% 13C; U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 100% D2O	100% D2O	30	7	ambient	303
9	2D 13C methyl-ca	1-2 mM [U-100% 13C; U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide; 100% D2O	100% D2O	30	7	ambient	303
10	15N IPAP-HSQC	1-2 mM [U-100% 15N] protein, 20 mM sodium phosphate, 0.1 mM DSS, 0.02 % sodium azide, 4 % PEG C12E5, 0.96 molecular ratio hexanol; 95% H2O/5% D2O	95% H2O/5% D2O	30	7	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1			750
2			600
3			500

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	Used to create the structure ensemble, Used for final ensemble refinement	Omega

NMR Ensemble Information
Conformer Selection Criteria	Structures with lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	25
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	Omega	Beta 6.0.3b2	GE/Bruker
2	processing	NMRPipe	2.4 Rev 2006.095.11.35	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	PIPP	4.3.7	Garrett
4	peak picking	PIPP	4.3.7	Garrett
5	geometry optimization	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra, Clore
6	refinement	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra, Clore
7	structure solution	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra, 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.