Experiment: 2M35

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
2	3D CBCA(CO)NH	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
3	3D HNCACB	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
4	3D HNCO	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
5	3D HBHA(CO)NH	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
6	4D HCC(CO)NH-TOCSY	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
7	3D 1H-15N NOESY	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
8	3D 1H-13C NOESY aliphatic	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298
9	3D 1H-13C NOESY aromatic	20 mM ammonium acetate, 400 uM [U-13C; U-15N] kSs1a, 5 % D2O	95% H2O/5% D2O		5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		XEASY

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (highest molprobity percentile)

Additional NMR Experimental Information
Details	All 3D data except for NOESY data were acquired using non-uniform sampling and processed using maximum entropy reconstruction method.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	XEASY	3.2	Bartels et al.
2	chemical shift assignment	XEASY	3.2	Bartels et al.
3	chemical shift calculation	TALOS	TALOS+	Cornilescu, Delaglio and Bax
4	geometry optimization	TALOS	TALOS+	Cornilescu, Delaglio and Bax
5	data analysis	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
8	collection	TopSpin	3.0	Bruker Biospin
9	processing	TopSpin	3.0	Bruker Biospin
10	processing	Rowland_NMR_Toolkit	3.0	University of Connecticut
11	refinement	CYANA

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 R01GM157729.