Experiment: 6RPV

SOLUTION NMR - SOLUTION SCATTERING

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
2	2D 1H-13C HSQC	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
3	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
4	3D HNCA	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
5	3D HN(CO)CA	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
7	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
6	3D HBHA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
8	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
9	3D 1H-13C NOESY aliphatic	0.5 mM [U-99% 13C; U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800
10	3D 1H-15N NOESY	0.5 mM [U-99% 15N] hCC V57G	90% H2O/10% D2O	50 mM	7.4	1 Pa	298	Agilent DDR2 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DDR2	800

NMR Refinement
Method	Details	Software
molecular dynamics		YASARA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Sparky		Goddard
3	peak picking	Sparky		Goddard
4	chemical shift assignment	CS-ROSETTA		Shen, Vernon, Baker and Bax
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	Xplor-NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	YASARA		Krieger E.

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.