9RWY

Crystal structure of bifunctional catalase-phenol oxidase from a marine-derived Cladosporium species complexed with catechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	91.868, 92.080, 168.811
Unit cell angles	83.00, 77.94, 60.10

Refinement procedure

Resolution	79.934 - 1.950
Rwork	0.256
R-free	0.29540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.821
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.520	82.520	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.132	0.064	1.204
Rmeas	0.186	0.091	1.702
Rpim	0.132	0.064	1.204
Number of reflections	310143	2031	14508
<I/σ(I)>	5
Completeness [%]	90.7
Redundancy	3.8	3.6	3.9
CC(1/2)	0.990	0.990	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	pH 8.5 0.12 M Monosaccharides (D-Glucose; D-Mannose; D-Galactose; L-Fucose; D-Xylose; N-Acetyl-D-Glucosamine); 0.1 M Imidazole/MES; 30.00% v/v PEG 500 MME; 30.00% v/v PEG 20K