4JSF

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-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	2010-11-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.008
Spacegroup name	P 21 21 21
Unit cell lengths	51.827, 110.541, 164.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.750 - 2.050
R-factor	0.1767
Rwork	0.175
R-free	0.21683
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.014
RMSD bond angle	1.418
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	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.072	0.664
Number of reflections	59677
<I/σ(I)>	22.7	2.5
Completeness [%]	99.1	99.9
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