Experiment: 2LOV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC/HMQC	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
2	3D 1H-13C NOESY	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
3	2D 1H-15N HSQC/HMQC	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
4	3D HNCO	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
5	3D HNCACB	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
6	HN(co)CACB (H[N[co[{CA\|ca[C]}]]])	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
7	HN(ca)CO (H[N[ca[CO]]])	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
8	2D 1H-13C HSQC/HMQC	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
9	2D 1H-15N HSQC/HMQC	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
10	3D 1H-15N NOESY	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
11	3D 1H-15N TOCSY	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
12	3D HCCH-TOCSY	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
13	3D HCCH-TOCSY	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
14	3D HNCA	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310
15	3D HN(CO)CA	0.56 mM [U-99% 13C; U-99% 15N] AR55, 72 mM LPPG, 20 mM [U-2H] sodium acetate, 1 mM sodium azide, 1 mM DSS, 10 mM [U-99% 2H] DTT	95% H2O/5% D2O		5		310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		CcpNmr Analysis

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	40
Representative Model	1 (extended conformation)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2.1	CCPN
2	peak picking	CcpNmr Analysis	2.1	CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	software_3		CCPN
5	peak picking	software_3		CCPN
6	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	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.