9WA6

Unspecific peroxygenase from Daldinia sp. EC12 in complex with PG4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	58.236, 64.739, 162.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.290 - 1.890
R-factor	0.1824
Rwork	0.181
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fuk
RMSD bond length	0.006
RMSD bond angle	0.955
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	1.960
High resolution limit [Å]	1.890	1.890
Rpim	0.095	0.484
Number of reflections	49119	49111
<I/σ(I)>	6.9
Completeness [%]	99.0
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M HEPES sodium (pH 7.5), 20% PEG 4000, 10% 2-Propanol, 0.1 mM 2-mercaptoethanol. Cryoprotected with 25% ethylene glycol