5VV6

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.800, 106.196, 156.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.168 - 2.000
R-factor	0.1727
Rwork	0.170
R-free	0.21970
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.189
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	2.080
High resolution limit [Å]	2.000	2.000
Rmerge	0.139	2.174
Rpim	0.062	0.972
Number of reflections	65838	4500
<I/σ(I)>	10.8	0.8
Completeness [%]	99.7	98.2
Redundancy	5.9	5.8
CC(1/2)	0.997	0.354

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