4EUX

Structure of neuronal nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)pentyl)-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	2012-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	52.039, 111.192, 164.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.140
R-factor	0.1828
Rwork	0.180
R-free	0.22762
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.011
RMSD bond angle	1.981
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	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.096	0.630
Number of reflections	52877
<I/σ(I)>	20.4	1.9
Completeness [%]	99.3	100
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-22% PEG 3350, 0.1M MES, 140-200 mM ammonium acetate, 35 uM SDS, 5mM GSH, 10% ethylene glycol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K