5VV0

Structure of human 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 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.490, 122.350, 164.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.154 - 1.800
R-factor	0.1796
Rwork	0.178
R-free	0.21130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.139
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]	52.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	1.892
Rpim	0.058	1.385
Number of reflections	98696	4822
<I/σ(I)>	9.3	0.7
Completeness [%]	99.6	99.9
Redundancy	4.7	4.6
CC(1/2)	0.998	0.453

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