Experiment: 2L6B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
2	3D CBCA(CO)NH	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
3	3D HNCACB	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
4	3D HBHA(CO)NH	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
5	3D HNCO	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
6	3D HNHA	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
7	3D 1H-15N NOESY	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
8	3D 1H-13C NOESY	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
9	3D HCCH-TOCSY	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
10	3D H(CCO)NH	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298
11	2D 1H-15N HSQC	25 mM sodium phosphate, 25 mM sodium chloride	90% H2O/10% D2O	63	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, DGSA-distance geometry simulated annealing	UNIO+CYANA used together for initial structure determination, XPLOR-NIH used for final refinement	CYANA

NMR Ensemble Information
Conformer Selection Criteria	back calculated data agree with experimental NOESY spectrum
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	5 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CYANA	2	Guntert, Mumenthaler and Wuthrich
2	structure solution	CYANA	2	Guntert, Mumenthaler and Wuthrich
3	refinement	CYANA	2	Guntert, Mumenthaler and Wuthrich
4	chemical shift assignment	UNIO	2.0.1	Dr. Torsten Herrmann
5	structure solution	UNIO	2.0.1	Dr. Torsten Herrmann
6	chemical shift assignment	CARA	1.8.4	Kurt W thrich
7	data analysis	CARA	1.8.4	Kurt W thrich
8	refinement	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore
9	data analysis	ModelFree	4.2	Palmer
10	processing	NMRPipe	5.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11	data analysis	TALOS		Cornilescu, Delaglio and Bax

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.