5VV9

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-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	2015-12-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	57.245, 106.127, 155.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.916 - 2.500
R-factor	0.1892
Rwork	0.186
R-free	0.25600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	XDS (oct. 15, 2015)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.660
High resolution limit [Å]	2.500	2.500
Rmerge	0.132	2.330
Rpim	0.074	1.308
Number of reflections	33655	3703
<I/σ(I)>	8.2	0.5
Completeness [%]	99.8	98.5
Redundancy	4.1	4.1
CC(1/2)	0.997	0.268

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