Experiment: 6UM9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
2	2D 1H-13C HSQC	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
3	3D HNCACB	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
4	3D CBCA(CO)NH	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
5	3D HNCO	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
6	3D HN(CO)CA	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
7	3D C(CO)NH	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
8	3D HBHA(CO)NH	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 600
9	3D 1H-13C NOESY	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 850
10	3D 1H-15N NOESY	1.2 M [U-99% 13C; U-99% 15N] LdisPBP1, 50 mM sodium acetate, 1 mM EDTA, 0.05 % w/v sodium azide	95% H2O/5% D2O	0 M	4.5	1 atm	308	Bruker AVANCE III 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
STAP		NMRe

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	NMRe		Ryu H, Lim GT, Sung BH, Lee J
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.