Experiment: 2L0W

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	150 mM sodium chloride-8, 10 mM HEPES-9, 3 mM TCEP-10, 100 % [U-100% 2H] D2O-11, 5 mM Octyl Glucoside-12, 99 % [U-99% 13C; U-99% 15N] N15/C13 labeled PAS-13	100% D2O	150mM	6.9	AMBIENT	300
2	3D 1H-15N NOESY	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
3	2D 1H-15N HSQC	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
4	3D CBCA(CO)NH	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
5	3D HNCACB	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
6	3D C(CO)NH	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
7	3D H(CCO)NH	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
8	3D HNCO	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
9	3D HNCA	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
10	3D HN(CO)CA	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
11	3D HNCA	150 mM sodium chloride-1, 10 mM HEPES-2, 3 mM TCEP-3, 7 % [U-100% 2H] D2O-4, 5 mM Octyl Glucoside-5, 93 % H2O-6, 99 % [U-99% 15N] N15 labeled PAS-7	93% H2O/7% D2O	150mM	6.9	AMBIENT	300
12	3D HCCH-TOCSY	150 mM sodium chloride-8, 10 mM HEPES-9, 3 mM TCEP-10, 100 % [U-100% 2H] D2O-11, 5 mM Octyl Glucoside-12, 99 % [U-99% 13C; U-99% 15N] N15/C13 labeled PAS-13	100% D2O	150mM	6.9	AMBIENT	300

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, Generalised Born Energy Minimization, GENERALISED BORN ENERGY MINIMIZATION WITH NMR RESTRAINTS	CYANA 2.1, AMBER 10 with NMR restraints, FORMATION 3 ENERGY 0.0000	CYANA

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	geometry optimization	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	refinement	Amber	10	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
4	chemical shift assignment	XEASY		Bartels et al.
5	data analysis	XEASY		Bartels et al.
6	peak picking	XEASY		Bartels et al.
7	dihedral angles calculation	TALOS		Cornilescu, Delaglio and Bax
8	collection	TopSpin	2	Bruker Biospin
9	processing	TopSpin	2	Bruker Biospin

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.