4JSM

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

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 315r
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	58.281, 106.445, 157.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.130 - 2.250
R-factor	0.1894
Rwork	0.187
R-free	0.24436
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.016
RMSD bond angle	1.614
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	0.073	0.674
Number of reflections	47060
<I/σ(I)>	18.7	1.8
Completeness [%]	99.7	100
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	18-22% PEG3350, 0.1 M cacodylate, 200 mM magnesium acetate, 5 mM TCEP, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K