6KW0

The structure of EanB/Y353F-Cys412-persulfide in tetrahedral intermediate state with ergothioneine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.206, 87.413, 92.106
Unit cell angles	90.00, 91.80, 90.00

Refinement procedure

Resolution	49.000 - 2.800
R-factor	0.1988
Rwork	0.196
R-free	0.25040
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	2.840
High resolution limit [Å]	2.790	2.790
Rmerge	0.245	1.614
Number of reflections	23952	1182
<I/σ(I)>	8.7
Completeness [%]	99.8
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MES/imidazole pH6.5 0.03 M of each halide 12.5% PEG1000 12.5%PEG3350 12.5% MPD