3N5Z

Structure of neuronal nitric oxide synthase heme domain in complex with 4-(2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)ethyl)-6-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	51.894, 111.082, 164.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.060 - 2.180
R-factor	0.1965
Rwork	0.194
R-free	0.24287
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.014
RMSD bond angle	1.482
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0089)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.065	0.486
Number of reflections	49860
<I/σ(I)>	21.6	2.1
Completeness [%]	99.2	94.2
Redundancy		3.8

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