5VUO

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	51.948, 110.469, 164.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.071 - 1.800
R-factor	0.1931
Rwork	0.191
R-free	0.22780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	1.178
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.117	2.988
Rpim	0.055	1.420
Number of reflections	89006	4447
<I/σ(I)>	10.8	0.7
Completeness [%]	99.9	99.3
Redundancy	5.4	5.4
CC(1/2)	0.998	0.449

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