Experiment: 2K7R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
2	3D HNHA	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
3	2D 1H-1H NOESY	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
4	2D DQF-COSY	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
5	2D 1H-1H TOCSY	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
6	2D 1H-15N HSQC	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298
7	2D 1H-15N HSQC	0.5mM [U-95% 15N] DnaI, 0.5mM zinc ion, 10% [U-99% 2H] D2O, 90% H2O, 10mM sodium phosphate, 0.1% sodium azide, 100mM sodium chloride, 1mM DTT	90% H2O/10% D2O	0.1	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges, Read
2	structure solution	CYANA	2.1	Guntert, Mumenthaler, Wuthrich
3	data analysis	MOLMOL		Koradi, Billeter, Wuthrich
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
5	data analysis	Procheck		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss, Tho
6	chemical shift assignment	XEASY		Bartels et al.
7	peak picking	XEASY		Bartels et al.
8	collection	TopSpin		Bruker Biospin

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.