Experiment: 2LDR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
2	2D 1H-13C HSQC aliphatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
3	2D 1H-13C HSQC aromatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
4	3D HCCH-TOCSY aliphatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
5	3D CBCA(CO)NH	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
6	3D HBHA(CO)NH	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
7	3D HNCA	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
8	3D HNCACB	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
9	3D HNCO	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
10	3D HN(CO)CA	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
11	3D HN(CA)HA	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
12	2D HbCbCgCdCeHe	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
13	2D HbCbCgCdHd	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
14	3D HCCH-TOCSY aromatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
15	3D 1H-13C NOESY aliphatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
16	3D 1H-13C NOESY aromatic	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298
17	3D 1H-15N NOESY	20mM MES-1, 2mM DTT-2, 150mM sodium chloride-3, 0.4mM [U-99% 13C; U-99% 15N] protein-4	90% H2O/10% D2O	150	6.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
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	5.2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky	3.111	Goddard
4	peak picking	Sparky	3.111	Goddard
5	refinement	Sparky	3.111	Goddard
6	geometry optimization	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
8	processing	RNMRTK	3	Hoch
9	refinement	CYANA

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.