9IZ8

fungal unspecific peroxygenase from Thielavia terrestris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 43 21 2
Unit cell lengths	67.474, 67.474, 133.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.980 - 1.540
R-factor	0.19
Rwork	0.190
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	15.496
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX ((???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.250	1.630
High resolution limit [Å]	1.540	1.540
Rmerge	0.052	0.406
Rmeas	0.054	0.560
Rpim	0.013	0.384
Total number of observations	470568	2185
Number of reflections	39568	1772
<I/σ(I)>	24.7	1
Completeness [%]	85.1
Redundancy	11.9	1.2
CC(1/2)	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.6% v/v Dipeptides Mix (2%w/v Ala-Ala, 2%w/v Gly-L-Asp, 2%w/v Ala-Gln, 2%w/v Gly-Sar, 2%w/v Gly-Glu, 2%w/v L-Carnosine, 2%w/v Gly-L-Ala, 2%w/v Leu-Ala hydrate), 0.1 M Morpheus -Buffer System 1 pH 6.5 (1M imidazole; MES monohydrate (acid)), 37.5% Precipitant Mix 4 (25% v/v MPD; 25% PEG1000; 25% w/v PEG 3350)