Experiment: 7BQB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 600
2	2D 1H-13C HSQC aliphatic	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 700
3	2D 1H-13C HSQC aromatic	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 700
4	3D BEST-HNCO	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 600
5	3D BEST-HNCACB	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 600
6	3D BEST-HN(CO)CACB	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 600
7	3D HCCH-TOCSY aliphatic	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 700
8	3D 1H-15N NOESY	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 700
9	3D 1H-13C NOESY aliphatic	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 700
10	3D 1H-13C NOESY aromatic	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 600
11	2D 1H-15N HSQC IPAP	0.7 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 900
12	2D 1H-15N HSQC IPAP	0.2 mM [U-100% 13C; U-100% 15N] NF6, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride, 8 mg/mL Pf1 phage	95% H2O/5% D2O	58.5 mM	6.0	1 atm	303	Bruker AVANCE III 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	700
3	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.2	Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	MAGRO	2.01.38	Kobayashi, N.
4	data analysis	NMRView	9.0	Johnson, One Moon Scientific
5	chemical shift assignment	CYANA	3.98	Guntert, Mumenthaler and Wuthrich
6	data analysis	TALOS	2017	Cornilescu, Delaglio and Bax
7	structure calculation	CYANA	3.98	Guntert, Mumenthaler and Wuthrich
8	refinement	Amber	12	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
9	processing	qMDD	2.6	Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk

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.