Experiment: 2L8D

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
2	2D 1H-13C HSQC	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
3	3D CBCA(CO)NH	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
4	3D HNCA	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
5	3D HNCACB	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
6	3D HCCH-TOCSY	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
7	3D 1H-15N NOESY	20 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	0.1	6.9	ambient	298
8	3D 1H-13C NOESY aliphatic	20 mM sodium phosphate, 100 mM sodium chloride	100% D2O	0.1	6.9	ambient	298
9	2D 1H-13C HSQC aromatic	20 mM sodium phosphate, 100 mM sodium chloride	100% D2O	0.1	6.9	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600

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

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	NMRView		Johnson, One Moon Scientific
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	data analysis	NMRView		Johnson, One Moon Scientific
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	dihedral angle restraints	TALOS		Cornilescu, Delaglio and Bax
6	structure quality analysis	ProcheckNMR		Laskowski and MacArthur
7	structure quality analysis	WHAT IF		Vriend
8	molecular images	MOLMOL		Koradi, Billeter and Wuthrich
9	collection	TopSpin		Bruker Biospin
10	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
11	refinement	CYANA

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.