3N5Y

Structure of neuronal nitric oxide synthase heme domain in complex with 6,6'-(2,2'-(pyridine-2,6-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	2008-11-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.710, 110.610, 164.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 2.050
R-factor	0.18609
Rwork	0.184
R-free	0.22797
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.012
RMSD bond angle	1.316
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	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.066	0.564
Number of reflections	60097
<I/σ(I)>	21.2	1.9
Completeness [%]	99.4	94.6
Redundancy	4	3.7

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 277.0K