8R2U

Crystal structure of hydroquinone-2-hydroxylase from Trametes versicolor (TvMNX3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	175.169, 178.193, 124.721
Unit cell angles	90.00, 129.30, 90.00

Refinement procedure

Resolution	107.884 - 2.410
Rwork	0.192
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.491
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.884	2.595
High resolution limit [Å]	2.408	2.408
Rmerge	0.280	0.951
Rpim	0.134	0.464
Number of reflections	78277	3915
<I/σ(I)>	4.1	1.5
Completeness [%]	92.4	73
Redundancy	5.2	5
CC(1/2)	0.973	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Structure Screen 1+2 from Molecular Dimensions condition E12 (10 % PEG 6000, 5% MPD, 0.1 M HEPES pH 7.5)