Experiment: 6Q5Z

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 600
2	3D HNCA	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
3	3D HN(CO)CA	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
4	3D HNCO	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
5	3D HN(CA)CO	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
6	3D CBCA(CO)NH	1 mM [U-13C; U-15N] H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
8	2D 1H-1H NOESY	1 mM H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750
7	2D 1H-1H TOCSY	1 mM H-Vc7.2	90% H2O/10% D2O	25 mM	6.1	1 atm	298	Bruker AVANCE III 750

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	750

NMR Refinement
Method	Details	Software
simulated annealing		Xplor-NIH

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	refinement	Xplor-NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CcpNmr Analysis		CCPN

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 R01GM157729.