Experiment: 2M8J

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D H(CCO)NH	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
2	3D C(CO)NH	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
3	3D HNCACB	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
4	3D HCACO	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
5	3D HBHA(CO)NH	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
6	2D 1H-15N HSQC	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
7	2D 1H-13C HSQC	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
8	2D 1H-13C HSQC aromatic	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
9	3D 1H-15N NOESY	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291
10	3D 1H-13C NOESY	25 mM HEPES, 50 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	0.05	7.5	ambient	291

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	Sparky		Goddard
3	peak picking	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	processing	TopSpin		Bruker Biospin
6	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
7	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
8	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.