4LUX

Structure of rat neuronal 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	2011-05-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.100
Spacegroup name	P 21 21 21
Unit cell lengths	51.839, 110.887, 164.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 1.860
R-factor	0.18157
Rwork	0.180
R-free	0.21232
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.014
RMSD bond angle	1.420
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	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.066	0.581
Number of reflections	80574
<I/σ(I)>	24.2	1.7
Completeness [%]	99.6	98.8
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-22% PEG3350, 0.1 M MES, 0.2 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K