3N6F

Structure of endothelial nitric oxide synthase N368D single mutant heme domain complexed with 6,6'-(2,2'-(pyridine-3,5-diyl)bis(ethane-2,1-diyl))bis(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	2009-05-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	57.986, 106.724, 157.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.300 - 2.180
R-factor	0.18008
Rwork	0.178
R-free	0.21789
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.350
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.5.0089)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.062	0.551
Number of reflections	48775
<I/σ(I)>	20.35	2.05
Completeness [%]	99.0	96.5
Redundancy	4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	9-12% PEG 3350, 0.2M magnesium acetate, 0.1M sodium cacodylate, 0.005M TCEP-HCl , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K