Experiment: 2KER

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] Parvulustat-5, 30 mM sodium phosphate-6, 170 mM sodium chloride-7, 0.01 % sodium azide-8	92.5% H2O/7.5% D2O	200	6.6	ambient	318
2	2D 1H-13C HSQC	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-9, 30 mM sodium phosphate-10, 170 mM sodium chloride-11, 0.01 % sodium azide-12	100% D2O	200	6.6	ambient	318
3	2D 1H-1H NOESY	0.5 mM [U-100% 15N] Parvulustat-5, 30 mM sodium phosphate-6, 170 mM sodium chloride-7, 0.01 % sodium azide-8	92.5% H2O/7.5% D2O	200	6.6	ambient	318
4	2D 1H-1H NOESY	0.5 mM [U-100% 15N] Parvulustat-13, 30 mM sodium phosphate-14, 170 mM sodium chloride-15, 0.01 % sodium azide-16	100% D2O	200	6.6	ambient	318
5	3D 1H-15N NOESY	0.5 mM [U-100% 15N] Parvulustat-5, 30 mM sodium phosphate-6, 170 mM sodium chloride-7, 0.01 % sodium azide-8	92.5% H2O/7.5% D2O	200	6.6	ambient	318
6	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-9, 30 mM sodium phosphate-10, 170 mM sodium chloride-11, 0.01 % sodium azide-12	100% D2O	200	6.6	ambient	318
7	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-1, 30 mM sodium phosphate-2, 170 mM sodium chloride-3, 0.01 % sodium azide-4	92.5% H2O/7.5% D2O	200	6.6	ambient	318
8	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-1, 30 mM sodium phosphate-2, 170 mM sodium chloride-3, 0.01 % sodium azide-4	92.5% H2O/7.5% D2O	200	6.6	ambient	318
9	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-1, 30 mM sodium phosphate-2, 170 mM sodium chloride-3, 0.01 % sodium azide-4	92.5% H2O/7.5% D2O	200	6.6	ambient	318
10	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-1, 30 mM sodium phosphate-2, 170 mM sodium chloride-3, 0.01 % sodium azide-4	92.5% H2O/7.5% D2O	200	6.6	ambient	318
11	3D HNHA	0.5 mM [U-100% 15N] Parvulustat-5, 30 mM sodium phosphate-6, 170 mM sodium chloride-7, 0.01 % sodium azide-8	92.5% H2O/7.5% D2O	200	6.6	ambient	318
12	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] Parvulustat-9, 30 mM sodium phosphate-10, 170 mM sodium chloride-11, 0.01 % sodium azide-12	100% D2O	200	6.6	ambient	318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	700
4	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	chemical shift assignment	XEASY		Bartels et al.
4	data analysis	XEASY		Bartels et al.
5	peak picking	XEASY		Bartels et al.
6	data analysis	Sparky	3.113	Goddard
7	peak picking	Sparky	3.113	Goddard
8	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
9	refinement	ARIA	1.2	Linge, O'Donoghue and Nilges

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.