5UO5

Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.394, 122.710, 165.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.707 - 2.000
R-factor	0.1815
Rwork	0.179
R-free	0.22730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.081
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.108	3.478
Number of reflections	72830
<I/σ(I)>	9.2	0.5
Completeness [%]	99.2	99.2
Redundancy	5.9	5.3
CC(1/2)	0.998	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2		8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP