5VVN

Structure of bovine endothelial 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	2015-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.087
Spacegroup name	P 21 21 21
Unit cell lengths	58.093, 106.388, 156.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.232 - 2.400
R-factor	0.1825
Rwork	0.180
R-free	0.23390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.009
RMSD bond angle	1.151
Data reduction software	XDS (March 1, 2015)
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]	50.000	2.540
High resolution limit [Å]	2.400	2.400
Rmerge	0.076	1.780
Rpim	0.052	1.257
Number of reflections	38722	3889
<I/σ(I)>	16.1	1.1
Completeness [%]	99.5	99.5
Redundancy	5.7	5.6
CC(1/2)	0.999	0.361

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