8VIH

EgtB-IV from Crocosphaera subtropica, 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 1 21 1
Unit cell lengths	62.197, 94.511, 83.747
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	47.260 - 1.550
R-factor	0.1799
Rwork	0.180
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.325
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]	47.260	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.051	0.594
Rmeas	0.073	0.841
Rpim	0.051	0.594
Number of reflections	136888	13254
<I/σ(I)>	7.38	1.13
Completeness [%]	99.1	96.69
Redundancy	1.9	1.9
CC(1/2)	0.996	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	0.1 M Bis-Tris, pH 5.9, 23% PEG3350, 0.2 M ammonium acetate