8QFQ

Ergothioneine dioxygenase, variant H147A, 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	2022-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	44.419, 59.076, 134.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 2.100
R-factor	0.1818
Rwork	0.180
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.434
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]	44.400	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	42811	4207
<I/σ(I)>	17.95
Completeness [%]	99.9
Redundancy	2
CC(1/2)	0.999	0.947

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