4K5G

Structure of neuronal nitric oxide synthase heme domain in complex with ((2S, 3S)-1,3-bis((6-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylpyridin-2-yl)methoxy)-2-aminobutane

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	2013-03-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.050
Spacegroup name	P 21 21 21
Unit cell lengths	52.128, 110.733, 164.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.060 - 1.850
R-factor	0.18696
Rwork	0.185
R-free	0.21903
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.011
RMSD bond angle	1.401
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	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.060	0.610
Number of reflections	80582
<I/σ(I)>	24.9	2
Completeness [%]	98.0	95.5
Redundancy	3.9	3.8

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