4JQK

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-(2-aminopyridin-1-ium-1-yl)ethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	CCD
Collection date	2011-06-07
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.064, 75.142, 106.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.180 - 1.360
R-factor	0.1614
Rwork	0.161
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.945
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	61.430
High resolution limit [Å]	1.360
Number of reflections	87175

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	283	Apo crystal grown in 500mM MES, pH 6.0. Soaked into 50mM 2-(2-aminopyridin-1-ium-1-yl)ethanol, 25% MPD pH 6.0 (30min-1hr), vapor diffusion, sitting drop, temperature 283K