5UO2

Structure of human neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine

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	2016-06-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	52.344, 122.799, 165.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.833 - 1.947
R-factor	0.1847
Rwork	0.182
R-free	0.23470
RMSD bond length	0.007
RMSD bond angle	1.122
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.25)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.000
High resolution limit [Å]	1.940	1.940
Rmerge	0.122	3.273
Number of reflections	76250	4140
<I/σ(I)>	9.1	0.5
Completeness [%]	99.4	93.1
Redundancy	6	5.7
CC(1/2)	0.895	0.283

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350,35mM citric acid,65mM Bis-Tris-Propane,10% glycerol,5mM TCEP