6KU2

The structure of EanB/Y353A complex with ergothioneine covalent linked with persulfide Cys412

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	62.683, 88.240, 90.771
Unit cell angles	90.00, 90.35, 90.00

Refinement procedure

Resolution	47.340 - 2.340
R-factor	0.17351
Rwork	0.171
R-free	0.22808
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.340	2.340
Rmerge		0.896
Number of reflections	41635	2048
<I/σ(I)>	14.7
Completeness [%]	99.5
Redundancy	6.7
CC(1/2)	0.139

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M imidazole, Sodium cacodylate, MES, Bis-tris pH6.5, 0.09M halogens (NaF,NaBr,NaI), 37.5% MPD_P1k_PEG3350