3N5W

Structure of neuronal nitric oxide synthase heme domain in complex with 6,6'-(2,2'-(pyridine-3,5-diyl)bis(ethane-2,1-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	2008-07-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	52.340, 111.210, 164.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.110 - 1.730
R-factor	0.18314
Rwork	0.182
R-free	0.20530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.012
RMSD bond angle	1.241
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.051	0.590
Number of reflections	101279
<I/σ(I)>	29.1	2.1
Completeness [%]	99.5	99.8
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350 100mM MES 100-140mM ammonium acetate 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K