5VV8

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

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	2015-07-08
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.800, 106.380, 156.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.190 - 2.150
R-factor	0.1652
Rwork	0.163
R-free	0.20820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.008
RMSD bond angle	1.168
Data reduction software	iMOSFLM (7.1.3)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	2.250
High resolution limit [Å]	2.150	2.150
Rmerge	0.139	1.699
Rpim	0.066	0.815
Number of reflections	53350	4320
<I/σ(I)>	12.8	1.4
Completeness [%]	100.0	100
Redundancy	10.2	10.2
CC(1/2)	0.999	0.491

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	20-24% PEG3350, 0.1 M cacodylate, 140-200 mM magnesium acetate, 5 mM TCEP