8QFR

Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with nickel and substrate (anaerobic)

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	2022-06-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.633, 59.088, 134.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.360 - 2.200
R-factor	0.1814
Rwork	0.179
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.191
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.360	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	37404	3652
<I/σ(I)>	10.8
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.998	0.973

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