Experiment: 2KSY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 15N] SENSORY RHODOPSIN II-1, 50 mM sodium chloride-2, 50 mM sodium phosphate-3, 0.05 % sodium azide-4	90% H2O/10% D2O	20	6	ambient	323
2	2D 1H-13C HSQC	0.5 mM [U-100% 13C; U-100% 15N] SENSORY RHODOPSIN II-5, 50 mM sodium chloride-6, 50 mM sodium phosphate-7, 0.05 % sodium azide-8	90% H2O/10% D2O	20	6	ambient	323
3	3D HNCA	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
4	3D HN(CO)CA	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
5	3D HNCO	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
6	3D HN(CA)CO	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
7	3D HNCACB	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
8	3D HN(COCA)CB	0.5 mM [U-13C; U-15N; U-2H] SENSORY RHODOPSIN II-9, 50 mM sodium chloride-10, 50 mM sodium phosphate-11, 0.05 % sodium azide-12	90% H2O/10% D2O	20	6	ambient	323
9	3D 1H-15N NOESY	0.5 mM [U-100% 15N] SENSORY RHODOPSIN II-1, 50 mM sodium chloride-2, 50 mM sodium phosphate-3, 0.05 % sodium azide-4	90% H2O/10% D2O	20	6	ambient	323
10	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] SENSORY RHODOPSIN II-5, 50 mM sodium chloride-6, 50 mM sodium phosphate-7, 0.05 % sodium azide-8	90% H2O/10% D2O	20	6	ambient	323

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, molecular dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA		Linge, O'Donoghue and Nilges
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	CcpNmr_Analysis		CCPN
4	chemical shift calculation	CcpNmr_Analysis		CCPN
5	peak picking	CcpNmr_Analysis		CCPN
6	processing	AZARA		Boucher
7	torsion angle prediction	TALOS		Cornilescu, Delaglio and Bax
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.