4LUW

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-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	2011-07-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	58.114, 106.557, 156.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.070 - 2.250
R-factor	0.18698
Rwork	0.185
R-free	0.23309
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB ENTYR 1NSE
RMSD bond length	0.014
RMSD bond angle	1.494
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	0.069	0.613
Number of reflections	46657
<I/σ(I)>	26.5	1.9
Completeness [%]	98.9	96.9
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	18-20% PEG3350, 0.1 M cacodylate, 0.2 M magnesium acetate, 5 mM TCEP, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K