5UO1

Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-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	2015-09-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.290, 122.460, 164.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.167 - 1.900
R-factor	0.1786
Rwork	0.177
R-free	0.21670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.121
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	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.113	1.622
Number of reflections	84367
<I/σ(I)>	7.9	1
Completeness [%]	99.9	99.9
Redundancy	4.8	4.8
CC(1/2)	0.995	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP