3PNG

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.809, 110.750, 163.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.890 - 1.880
R-factor	0.19536
Rwork	0.193
R-free	0.23543
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.635
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	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.049	0.606
Number of reflections	77570
<I/σ(I)>	29.6	2
Completeness [%]	99.8	99.1
Redundancy	4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG3350, 0.1M MES, 100-140mM ammonium acetate, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K