4JSE

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(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	2010-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	51.740, 110.247, 163.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.340 - 1.970
R-factor	0.17197
Rwork	0.170
R-free	0.20545
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.014
RMSD bond angle	1.421
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	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.060	0.553
Number of reflections	66633
<I/σ(I)>	25.7	2.9
Completeness [%]	99.3	99.7
Redundancy	4	3.9

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