Experiment: 6UF2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
2	2D 1H-13C HSQC	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
3	3D HNCACB	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
4	3D CBCA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
5	3D HNCO	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
6	3D HN(CA)CO	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
17	3D HBHA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
16	3D HCCH(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
15	3D CC(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
14	2D (HB)CB(CDCG)HG	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
13	2D (HB)CB(CDCGCE)HE	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
12	3D IPAP-HNCO	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
11	3D 1H-15N NOESY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
10	3D 1H-13C NOESY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
9	3D HCCH-COSY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
8	3D HCCH-COSY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
7	3D HCCH-TOCSY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600
18	4D 13C-13C NOESY	0.6 mM [U-99% 13C; U-99% 15N] Se0862, 20 mM Tris, 100 mM NaCl, 5 mM TCEP	95% H2O/5% D2O	125 mM	7	1013.25 mbar	295	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.51	Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH	2.51	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	NMRFAM-SPARKY	1.414	Woonghee Lee, Marco Tonelli, and John L. Markley
4	peak picking	NMRFAM-SPARKY	1.414	Woonghee Lee, Marco Tonelli, and John L. Markley
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.