5VV3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.087
Spacegroup name	P 21 21 21
Unit cell lengths	52.322, 123.501, 165.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.599 - 2.180
R-factor	0.1828
Rwork	0.180
R-free	0.22930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.008
RMSD bond angle	1.138
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]	83.000	2.280
High resolution limit [Å]	2.180	2.180
Rmerge	0.109	1.482
Rpim	0.080	1.114
Number of reflections	56821	4586
<I/σ(I)>	8.5	0.9
Completeness [%]	100.0	100
Redundancy	5.1	5.2
CC(1/2)	0.997	0.455

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