5VUN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.033, 110.880, 165.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.202 - 1.745
R-factor	0.1837
Rwork	0.182
R-free	0.21700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	1.166
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.000	1.790
High resolution limit [Å]	1.745	1.745
Rmerge	0.100	2.372
Rpim	0.048	1.286
Number of reflections	99741	4646
<I/σ(I)>	11.4	0.6
Completeness [%]	99.8	97.3
Redundancy	5.4	4.1
CC(1/2)	0.998	0.394

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