Experiment: 2KOG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
2	3D HNCA	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
3	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
4	3D HNCO	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
5	3D HN(CA)CO	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
6	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
7	3D HNHA	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
8	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
9	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318
10	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] synaptobrevin-1, 200 mM DPC-2, 20 mM MES-3, 150 mM NaCl-4, 5 mM DTT-5, 1 mM EDTA-6	95% H2O/5% D2O	150	6	ambient	318

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.