Experiment: 6XWI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
2	3D HNCA	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
3	3D CBCA(CO)NH	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
4	3D HNCACB	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
5	3D HN(CO)CA	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
12	3D HN(CA)CO	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
11	2D 1H-15N HSQC	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
10	2D 1H-15N HSQC	500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
9	3D 1H-15N NOESY	500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
8	3D 1H-15N TOCSY	500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
7	3D HNHA	500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
17	3D HCCH-TOCSY	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
6	2D 1H-13C HSQC aliphatic	400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
14	2D 1H-1H NOESY	500 uM protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
13	2D 1H-1H TOCSY	500 uM protein 3hb_126543, 20 mM sodium phosphate	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
16	2D 1H-1H NOESY	500 uM protein 3hb_126543, 20 mM sodium phosphate	100% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800
15	2D 1H-1H TOCSY	500 uM protein 3hb_126543, 20 mM sodium phosphate	100% D2O	20 mM	7	1 atm	298	Bruker AVANCE II 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	structure calculation	UNIO		T. Herrmann
4	collection	TopSpin		Bruker Biospin

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.