Experiment: 2M8R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313
2	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
3	3D HNCO	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313
4	3D HNCA	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313
5	3D HNCACB	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313
6	3D HN(CO)CA	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313
7	3D HNHA	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
8	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
9	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
10	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
11	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
12	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
13	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
14	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
15	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] syntaxin, 100 mM [U-99% 2H] DPC, 150 mM sodium chloride, 0.02 % sodium azide, 10 mM sodium phosphate	95% H2O/5% D2O		5.5	ambient	313
16	3D 1H-15N NOESY	1 mM [U-13C; U-15N; U-2H] syntaxin, 100 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 150 mM sodium chloride, 5 mM DTT, 1 mM EDTA	95% H2O/5% D2O		5.5	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	20 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.32	Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	collection	TopSpin		Bruker Biospin
6	refinement	X-PLOR NIH	2.32	Schwieters, Kuszewski, Tjandra and Clore

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.