8VIG

EgtB-IV from Geminocystis sp. isolate SKYG4, an ergothioneine-biosynthetic type IV sulfoxide synthase in complex with hercynine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	47.177, 95.639, 101.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 1.600
R-factor	0.1867
Rwork	0.186
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.944
Data reduction software	XDS (XDS-Apple_M1)
Data scaling software	XDS (XDS-Apple_M1)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.820	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.677
Rmeas	0.076	0.957
Rpim	0.054	0.677
Number of reflections	61246	5990
<I/σ(I)>	7.45	1.02
Completeness [%]	99.8	99.4
Redundancy	2	2
CC(1/2)	0.996	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.1 M Bis-Tris, pH 6.7, 23% PEG3350, 0.2 M magnesium chloride