Experiment: 6SJW

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
2	3D HNCACB	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
3	3D CBCA(CO)NH	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
4	3D 1H-15N NOESY	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
5	3D HCCH-TOCSY	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
6	3D 1H-13C NOESY aromatic	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 600
7	2D 1H-13C HSQC aromatic	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 700
9	15N R2	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 850
8	15N R1	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 850
10	2D 1H-15N HSQC	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 850
11	2D ssNOE	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 850
16	3D 1H-13C NOESY aliphatic	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	303.2	Bruker AVANCE III 950
15	2D 1H-15N HSQC	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	283.2	Bruker AVANCE III 850
14	3D HN(CO)CA	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	283.2	Bruker AVANCE III 850
13	3D HNCA	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	283.2	Bruker AVANCE III 850
12	3D HNCACB	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	283.2	Bruker AVANCE III 950
17	3D CBCA(CO)NH	5 mM TRIS, 50 mM sodium chloride, 0.1 % sodium azide, 10 mM Calcium chloride, 0.5 mM [U-99% 13C; U-99% 15N] Self-processing module of FrpC	90% H2O/10% D2O	65 mM	7.4	1 atm	283.2	Bruker AVANCE III 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	700
3	Bruker	AVANCE III	850
4	Bruker	AVANCE III	950

NMR Refinement
Method	Details	Software
simulated annealing		GROMACS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	chemical shift assignment	Sparky	3.115	Goddard
2	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
3	refinement	GROMACS	5.1.1	Erik Lindahl, David van der Spoel, Berk Hess, Mark Abraham
4	collection	TopSpin	3.2	Bruker Biospin
5	data analysis	Sparky	3.115	Goddard
6	peak picking	Sparky	3.115	Goddard

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.