4K5F

Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-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	2012-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	51.588, 110.742, 164.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.190 - 2.200
R-factor	0.19445
Rwork	0.192
R-free	0.24771
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.012
RMSD bond angle	2.091
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]	92.190	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.086	0.755
Number of reflections	48263
<I/σ(I)>	23.6	2.1
Completeness [%]	99.3	99.7
Redundancy	4.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-22% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K