Experiment: 2LPU

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-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
2	2D 1H-13C HSQC aliphatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
3	2D 1H-13C HSQC aromatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
4	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
5	3D HN(CO)CA	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
6	3D HNCA	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
7	3D HBHA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
8	3D HN(CA)HA	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
9	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
10	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
11	3D C(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
12	3D HCCH-TOCSY aliphatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
13	2D HbCbCgCdHd	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
14	2D HbCbCgCdCeHe	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
15	3D HCCH-TOCSY aromatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
16	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
17	3D 1H-13C NOESY aliphatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298
18	3D 1H-13C NOESY aromatic	0.5 mM [U-99% 13C; U-99% 15N] KmAtg10-1, 50 mM sodium phosphate-2, 100 mM sodium chloride-3, 5 mM DTT-4	90% H2O/10% D2O	0.15	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	Unity INOVA	800
2	Agilent	Unity INOVA	600

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

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1C	Varian
2	processing	NMRPipe	2010.176.13.55	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky	3.113	Goddard
4	peak picking	Sparky	3.113	Goddard
5	refinement	Sparky	3.113	Goddard
6	structure solution	TALOS+	1.01	Shen, Delaglio, Cornilescu, Bax
7	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
8	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.