Experiment: 5GJJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950
2	2D 1H-13C HSQC aliphatic	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950
3	2D 1H-13C HSQC aromatic	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950
4	3D HNCACB	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
5	3D CBCA(CO)NH	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
6	3D HNCO	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
11	3D HN(CA)CO	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
10	3D HBHA(CO)NH	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
9	3D HCCH-TOCSY	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
8	3D CCH-TOCSY	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE II 600
7	3D 1H-15N NOESY	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950
14	3D 1H-13C NOESY aliphatic	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950
13	3D 1H-13C NOESY aromatic	0.5 mM [U-99% 15N] human Hsp70 SBD (385-641), 10 mM unlabeling sodium phosphate, 5 mM unlabeling DTT, 2 mM unlabeling EDTA, 0.02 % unlabeling DSS	90% H2O/10% D2O	20 mM	7.0	1 atm	308	Bruker AVANCE III 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	600
2	Bruker	AVANCE III	950

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	NMRView		Johnson, One Moon Scientific
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.