4JSJ

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-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	51.767, 111.283, 164.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.800 - 1.920
R-factor	0.19499
Rwork	0.193
R-free	0.22549
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.015
RMSD bond angle	1.455
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	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.066	0.620
Number of reflections	73068
<I/σ(I)>	31.3	2.8
Completeness [%]	99.3	100
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 100 mM ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K