2RNR

Solution structure of the complex between TFIIE alpha C-terminal acidic domain and TFIIH p62 PH domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5MM [U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
2	3D 1H-15N NOESY	0.5MM [U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
3	3D HNCACB	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
4	3D CBCA(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
5	3D HN(CO)CA	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
6	3D HNCA	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
7	3D HNCO	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
8	3D HBHA(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
9	3D C(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
10	3D H(CCO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
11	3D HNHB	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
12	3D 1H-15N NOESY	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
13	3D HNHA	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
14	2D 1H-13C HSQC	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305
15	3D HCCH-TOCSY	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305
16	3D 1H-13C NOESY	0.5MM [U-100% 13C; U-100% 15N] TFIIE-ALPHA, 0.5MM TFIIH P62; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305
17	2D 1H-15N HSQC	0.5MM [U-100% 15N] TFIIH P62, 0.5mM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
18	3D 1H-15N NOESY	0.5MM [U-100% 15N] TFIIH P62, 0.5mM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
19	3D HNCACB	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
20	3D CBCA(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
21	3D HN(CO)CA	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
22	3D HNCA	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
23	3D HNCO	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
24	3D HBHA(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
25	3D C(CO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
26	3D H(CCO)NH	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
27	3D HNHB	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
28	3D 1H-15N NOESY	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
29	3D HNHA	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	90% H2O/10% D2O	0	6.8	ambient	305
30	2D 1H-13C HSQC	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305
31	3D HCCH-TOCSY	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305
32	3D 1H-13C NOESY	0.5MM [U-100% 13C; U-100% 15N] TFIIH P62, 0.5MM TFIIE-ALPHA; 20MM POTASSIUM PHOSPHATE, 5MM [U-99% 2H] DTT	100% D2O	0	6.8	ambient	305

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
3	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 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.

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2RNR

Solution structure of the complex between TFIIE alpha C-terminal acidic domain and TFIIH p62 PH domain