2KMX

Solution structure of the nucleotide binding domain of the human Menkes protein in the ATP-bound form

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 mM [U-99% 15N] ATPfree N-MNK-1	90% H2O/10% D2O	phospate 0.05	7	ambient	298
2	2D 1H-13C HSQC	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298
3	2D 1H-1H TOCSY	1.5 mM [U-99% 15N] ATPfree N-MNK-1	90% H2O/10% D2O	phospate 0.05	7	ambient	298
4	2D 1H-1H NOESY	1.5 mM [U-99% 15N] ATPfree N-MNK-1	90% H2O/10% D2O	phospate 0.05	7	ambient	298
5	3D HNCO	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298
6	3D HNCA	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298
7	3D CBCA(CO)NH	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298
8	3D HNCACB	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298
9	3D 1H-15N NOESY	1.5 mM [U-99% 15N] ATPfree N-MNK-1	90% H2O/10% D2O	phospate 0.05	7	ambient	298
10	3D 1H-13C NOESY	0.8 mM [U-95% 13C; U-95% 15N] ATPfree N-MNK-2	90% H2O/10% D2O	phospate 0.05	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	700
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	chemical shift assignment	CARA		Keller and Wuthrich
3	data analysis	XEASY		Bartels et al.
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	Amber	10	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm
6	data analysis	PSVS		Bhattacharya and Montelione
7	data analysis	ProcheckNMR		Laskowski and MacArthur

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.