2P80

Solution structure of the complex between nitrite reductase and pseudoazurin from A. faecalis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D_15N,1H TROSY	250 mM 15N, 2H pseudoazurin in complex with nitrite reductase -bound GdCLaNP at position 221/223 (0.38 eq), in 50 mM phosphate buffer	H2O, 6% (v/v) D2O	50 mM phosphate	6.5	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
distance geometry, rigid body molecular dynamics, restrained side-chains energy minimization	324 distance restraints from paramagnetic relaxation, 5 restraints from chemical shift perturbations	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures closest to the average
Conformers Calculated Total Number	134
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	~80% deuteration of the nonexchangeable protons in pseudoazurin

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	Azara	2.7	Boucher, W.
3	data analysis	ANSIG	1.02	Kraulis, P.
4	structure solution	X-PLOR	2.9.9	Brunger, A.T. et al.
5	data analysis	MestReC	4.8.6.0	Mestrelab Research
6	refinement	X-PLOR	2.9.9	Brunger, A.T. et al.

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.