Experiment: 6V6T

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate	95% H2O/5% D2O	20 mM	6	1 atm	298	Bruker AVANCE III 900
2	2D 1H-1H NOESY	325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate	95% H2O/5% D2O	20 mM	6	1 atm	298	Bruker AVANCE II 600
3	2D 1H-15N HSQC	325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate	95% H2O/5% D2O	20 mM	6	1 atm	298	Bruker AVANCE III 900
4	2D 1H-13C HSQC	325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate	95% H2O/5% D2O	20 mM	6	1 atm	298	Bruker AVANCE II 600
5	2D 1H-1H TOCSY	325 uM [U-99% 15N] Hm1b, 20 mM sodium phosphate	95% H2O/5% D2O	20 mM	6	1 atm	298	Bruker AVANCE II 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	600
2	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy and with best stereochemical properties
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
4	peak picking	CcpNmr Analysis		CCPN
5	chemical shift assignment	CcpNmr Analysis		CCPN
6	processing	TopSpin		Bruker Biospin

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.