2JQ8

Solution structure of the Somatomedin B domain from vitronectin produced in Pichia pastoris

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
2	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
3	3D HNCA	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
4	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
5	3D HN(CO)CA	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
6	3D HN(COCA)CB	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
7	2D 1H-1H NOESY	0.7 mM SMB	90% H2O/10% D2O	0	6.5	ambient	298
8	3D 1H-13C NOESY	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
9	3D 1H-15N NOESY	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
10	3D HCCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298
11	3D 1H-15N TOCSY	0.4 mM [U-99% 13C; U-99% 15N] SMB	90% H2O/10% D2O	0	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	750

NMR Refinement
Method	Details	Software
molecular dynamics		Pronto

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Pronto		Kj r, Andersen and Poulsen
2	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	Sparky		Goddard
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.