2JPT

Structural changes induced in apo-s100a1 protein by the disulphide formation between its CYS85 residue and b-mercaptoethanol

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
2	3D HNCO	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
3	3D HNCA	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
4	3D HN(CO)CA	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
5	3D HNCACB	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
6	3D CBCA(CO)NH	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
7	3D C(CO)NH	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
8	3D HNHA	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
9	3D 1H-15N NOESY	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308
10	3D 1H-13C NOESY	1.1 mM [U-100% 15N] protein, 1.0 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	90	6.6	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	500
2	Varian	INOVA	750

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	structure solution	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.