4IMX

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	58.057, 106.604, 156.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.260 - 2.250
R-factor	0.17874
Rwork	0.176
R-free	0.22178
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.468
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.063	0.653
Number of reflections	46588
<I/σ(I)>	21.7	2.2
Completeness [%]	99.6	99.8
Redundancy	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	20-22% PEG3350, 0.1 M Cacodylate, 0.2 M Mg Acetate, 5 mM TCEP , pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K