5VV5

Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.581, 123.158, 165.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.276 - 2.150
R-factor	0.1976
Rwork	0.195
R-free	0.24920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.008
RMSD bond angle	1.138
Data reduction software	XDS (OCt 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.158	4.557
Rpim	0.071	2.074
Number of reflections	59921
<I/σ(I)>	7.9	0.4
Completeness [%]	99.5	94.1
Redundancy	5.9	5.6
CC(1/2)	0.994	0.311

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