Experiment: 2RNQ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	1-2mM TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
2	2D 1H-1H TOCSY	1-2mM TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
3	2D 1H-1H NOESY	1-2mM TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
4	2D DQF-COSY	1-2mM TFIIE-ALPHA	100% D2O	0	6.5	ambient	295
5	2D 1H-1H TOCSY	1-2mM TFIIE-ALPHA	100% D2O	0	6.5	ambient	295
6	2D 1H-1H NOESY	1-2mM TFIIE-ALPHA	100% D2O	0	6.5	ambient	295
7	2D 1H-15N HSQC	1-2mM [U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
8	3D 1H-15N TOCSY	1-2mM [U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
9	3D 1H-15N NOESY	1-2mM [U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
10	3D HNCACB	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
11	3D CBCA(CO)NH	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
12	3D HNCO	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
13	3D C(CO)NH	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
14	3D H(CCO)NH	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
15	3D HNHB	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
16	3D HNHA	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	90% H2O/10% D2O	0	6.5	ambient	295
17	2D 1H-13C HSQC	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	100% D2O	0	6.5	ambient	295
18	3D HCCH-TOCSY	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	100% D2O	0	6.5	ambient	295
19	3D 1H-13C NOESY	1-2mM [U-100% 13C; U-100% 15N] TFIIE-ALPHA	100% D2O	0	6.5	ambient	295

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, simulated annealing	refinement with water	XwinNMR

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	collection	XwinNMR		Bruker Biospin
2	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	NMRView		Johnson, One Moon Scientific
4	chemical shift assignment	NMRView		Johnson, One Moon Scientific
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
8	data analysis	ProcheckNMR		Laskowski and MacArthur

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.