8QFL

Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with iron

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	2021-10-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	44.611, 58.946, 134.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.750
R-factor	0.1746
Rwork	0.173
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.373
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]	44.370	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.019	0.253
Rmeas	0.027	0.357
Rpim	0.019	0.253
Number of reflections	73060	7074
<I/σ(I)>	17.69	2.8
Completeness [%]	99.5
Redundancy	2
CC(1/2)	0.999	0.884

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