3RQP

Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]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	2008-11-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98085
Spacegroup name	P 21 21 21
Unit cell lengths	57.949, 106.629, 156.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.430 - 2.350
R-factor	0.18038
Rwork	0.178
R-free	0.22811
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.014
RMSD bond angle	1.522
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	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.086	0.666
Number of reflections	41301
<I/σ(I)>	13.8	1.5
Completeness [%]	99.5	99.2
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	12-14% PEG3350, 0.1M Cacodylate, 0.2M magnesium acetate, 5mM TCEP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K