5VVA

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-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	2015-12-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	57.270, 105.950, 155.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.542 - 2.550
R-factor	0.1859
Rwork	0.182
R-free	0.25400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	iMOSFLM (7.2.1)
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]	90.000	2.730
High resolution limit [Å]	2.550	2.550
Rmerge	0.085	1.288
Rpim	0.077	1.184
Number of reflections	31268	3658
<I/σ(I)>	9.3	0.9
Completeness [%]	99.0	97.1
Redundancy	3.7	3.6
CC(1/2)	0.997	0.276

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