Experiment: 2JMD

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
2	3D HNCA	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
3	3D HNCACB	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
4	3D HNHA	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
5	3D HNHB	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
6	3D HCCH-TOCSY	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
7	3D 1H-15N NOESY	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
8	3D 1H-13C NOESY	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
9	2D 1H-13C HSQC	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
10	2D 1H-15N HSQC	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
11	3D HACA(CO)CANHh	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
12	3D H(CC)-TOCSY-(CO)NNH	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
13	3D (H)CCTOCSY(CO)NNH	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
14	2D (HB)CB(CGCD)HD	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
15	2D (HB)CB(CGCDCE)HE	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303
16	3D HNN(CO,CA)	0.5 mM [U-99% 13C, U-99% 15N] hTRAF6, 50 mM phosphate, 150 mM NaCl, pH 7.5, 90% H2O, 10% D2O	90% H2O/10% D2O	0.2	7.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	Cyana's internal protocol and refinement of Cyana's structures in explicit solvent using XPLOR-NIH	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	50
Conformers Submitted Total Number	50
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	structure solution	NMRView	6.5	Johnson
4	data analysis	ProcheckNMR	3.5.4	Laskowski and MacArthur
5	refinement	X-PLOR NIH	2.15	Schwieters, Kuszewski, Tjandra and Clore
6	structure solution	X-PLOR NIH	2.15	Schwieters, Kuszewski, Tjandra and Clore
7	collection	VnmrJ	2.1	Varian

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.