5UNX

Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)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	51.628, 111.724, 164.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.127 - 2.030
R-factor	0.2074
Rwork	0.205
R-free	0.25830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.146
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.050
High resolution limit [Å]	1.970	1.970
Rmerge	0.128	4.253
Number of reflections	66797
<I/σ(I)>	8.1	0.4
Completeness [%]	98.6	92.5
Redundancy	6	5.3
CC(1/2)	0.993	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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