4J3R

Crystal structure of catechol oxidase from Aspergillus oryzae, soaked in 4-tert-butylcatechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-04-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.9700
Spacegroup name	P 32 2 1
Unit cell lengths	119.070, 119.070, 84.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.865 - 2.200
R-factor	0.1908
Rwork	0.189
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j3p
RMSD bond length	0.019
RMSD bond angle	1.156
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	35145
<I/σ(I)>		3.4
Completeness [%]	99.5	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	294	1.7 M ammonium sulfate, 5% glycerol and 0.1 M sodium acetate at pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K