8QFO

Ergothioneine dioxygenase, variant Y149F, from Thermocatellispora tengchongensis in complex with manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.684, 59.667, 134.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.650 - 2.050
R-factor	0.2156
Rwork	0.213
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.650	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.020
Rmeas	0.028
Number of reflections	46424	4565
<I/σ(I)>	12.86	2.51
Completeness [%]	99.3
Redundancy	2
CC(1/2)	1.000	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M magnesium acetate tetrahydrate 0.1 M sodium cacodylate, pH 6.5 20% w/v PEG 8000