6QAN | pdb_00006qan

Structure determination of N-terminal fragment of UL49.5 protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Bruker AVANCE III 700
7	2D NOESY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Bruker AVANCE III 700
8	2D DQF-COSY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Bruker AVANCE III 700
9	2D ROESY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Bruker AVANCE III 700
2	2D TOCSY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian Uniform NMR System 800
3	2D NOESY	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian Uniform NMR System 800
4	2D 1H-15N HSQC	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian Uniform NMR System 800
5	2D 1H-13C HSQC aliphatic	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian Uniform NMR System 800
6	2D 1H-13C HSQC aromatic	1.0 mM N.BHV	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian Uniform NMR System 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Varian	Uniform NMR System	800

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	18
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3.114	Goddard
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.