5UNY

Structure of rat 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	2016-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.968, 111.937, 164.978
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.226 - 1.820
R-factor	0.1955
Rwork	0.193
R-free	0.23780
RMSD bond length	0.008
RMSD bond angle	1.098
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.15)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.084	5.301
Number of reflections	86968
<I/σ(I)>	12.7	0.4
Completeness [%]	99.4	93.1
Redundancy	5.9	5.5
CC(1/2)	0.997	0.373

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH