Experiment: 6U3S

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N TROSY	2e-04 M [U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
2	3D HNCACB	2e-04 M [U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
3	3D HNCA	2e-04 M [U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
4	3D HNCO	2e-04 M [U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 500
16	3D HNCO	2e-04 M [U-13C; U-15N] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
5	2D 1H-13C HMQC	2e-04 M [ILV-CH3; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
6	2D 1H-13C HMQC constant time	2e-04 M [ILV-CH3; U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
7	3D HMCMCBCA	2e-04 M [ILV-CH3; U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
8	3D HMCM(CBCA)CO	2e-04 M [ILV-CH3; U-13C; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
9	3D HHN NOESY-TROSY	2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 800
10	3D HHC NOESY-HMQC	2e-04 M [ILV-CH3; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 900
11	3D HHC HMQC-NOESY	2e-04 M [ILV-CH3; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 600
12	3D HCC HMQC-NOESY-HMQC	2e-04 M [ILV-CH3; U-15N; U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	100% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 900
13	2D HN PRE	2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 500
14	2D HN ARTSY PF1	2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.1 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	145 mM	7	1 atm	298	Bruker AVANCE III 800
17	2D HN ARTSY PegHex	0.0002 M [U-15N;U-2H] DNAJB6b deltaST variant. This variant is missing residues 132-183 in comparison to the full-length DNAJB6b, 0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate	90% H2O/10% D2O	87 mM	6.7	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500
2	Bruker	AVANCE III	600
3	Bruker	AVANCE III	800
4	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
simulated annealing		CS-ROSETTA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CS-ROSETTA		Shen, Vernon, Baker and Bax
2	chemical shift assignment	CcpNmr Analysis		CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	structure calculation	CS-ROSETTA		Shen, Vernon, Baker and Bax

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.