5UO3

Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

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	2015-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.350, 123.331, 164.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.747 - 2.200
R-factor	0.1835
Rwork	0.181
R-free	0.22780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.008
RMSD bond angle	1.124
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.148	1.846
Number of reflections	55149
<I/σ(I)>	8.9	1
Completeness [%]	100.0	100
Redundancy	5.4	5.5
CC(1/2)	0.995	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2		8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP