8VIL

EgtB-IV from Crocosphaera subtropica, an ergothioneine-biosynthetic type IV sulfoxide synthase in complex with N,N-dimethyl-histidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-19
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9686
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	29.430 - 1.950
R-factor	0.2013
Rwork	0.201
R-free	0.21550
Structure solution method	SIR
RMSD bond length	0.003
RMSD bond angle	0.615
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]	29.430	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.058	0.646
Rmeas	0.082	0.914
Rpim	0.058	0.646
Number of reflections	68198	6103
<I/σ(I)>	10.1	1.25
Completeness [%]	97.9	86.03
Redundancy	1.9	1.9
CC(1/2)	0.997	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	293	0.1 M Bis-Tris, pH 6.1, 0.18 M ammonium acetate, 25% PEG3350