Experiment: 2LKL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
2	2D 1H-13C HSQC	1 mM [U-13C; U-15N] ATS-Core, 100 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.11	7	ambient	298
3	3D CBCA(CO)NH	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
4	3D C(CO)NH	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
5	3D HNCO	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
6	3D HNCACB	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
7	3D H(CCO)NH	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
8	3D HCCH-COSY	1 mM [U-13C; U-15N] ATS-Core, 100 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.11	7	ambient	298
9	3D HNHB	1 mM [U-100% 15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
10	3D HNHA	1 mM [U-100% 15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
11	3D 1H-13C NOESY	1 mM [U-13C; U-15N] ATS-Core, 100 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.11	7	ambient	298
12	3D 1H-15N NOESY	1 mM [U-100% 15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
13	3D HBHA(CO)NH	1 mM [U-13C; U-15N] ATS-Core, 95 % H2O, 5 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	95% H2O/5% D2O	0.11	7	ambient	298
14	4D 13C-13C NOESY	1 mM [U-13C; U-15N] ATS-Core, 100 % [U-2H] D2O, 1 mM DTT, 0.1 mM DSS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.11	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Home-built	OMEGA	600
3	Home-built	OMEGA	500
4	Home-built	OMEGA	950

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

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	39
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.4 Rev 2006.095.11.35	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	PIPP	4.3.7	Garrett
3	collection	Omega_Spectrometer_Operating_Software	Beta 6.03b2	GE/Bruker
4	structure solution	X-PLOR NIH	2.25	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH	2.25	Schwieters, Kuszewski, Tjandra and Clore

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.