Experiment: 5VWL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
2	3D HNCACB	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
3	3D HN(CO)CA	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
4	3D HNCA	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
5	2D 1H-15N HSQC	500 uM [U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
6	3D HCCH-TOCSY	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
7	3D CBCA(CO)NH	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
8	3D 1H-15N NOESY	500 uM [U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
9	3D 1H-15N TOCSY	500 uM [U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
10	2D 1H-13C HSQC aromatic	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
11	2D 1H-13C HSQC aliphatic	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
12	2D 1H-1H TOCSY	500 uM gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
13	2D 1H-1H NOESY	500 uM gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700
14	3D 1H-13C HMQC NOESY	500 uM [U-99% 13C; U-99% 15N] gp4CTc, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM TCEP, 25 mM DPC	95% H2O/5% D2O	200 mM	6.0	1 atm	324	Bruker AVANCE II 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	700

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Additional NMR Experimental Information
Details	The author states that the unusual shifts in the 15N dimension are due to the high temperature at which the experiments were conducted

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	Analysis	2.4.2	CCPN
5	chemical shift assignment	Analysis	2.4.2	CCPN
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
6	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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.