8VIK

EgtB-IV from Crocosphaera subtropica, a type IV sulfoxide synthase involved in ergothioneine biosynthesis

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 - 1.961
R-factor	0.1902
Rwork	0.190
R-free	0.21910
Structure solution method	SIR
RMSD bond length	0.004
RMSD bond angle	0.672
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	2.031
High resolution limit [Å]	1.961	1.961
Rmerge	0.049	0.596
Rmeas	0.069	0.843
Rpim	0.049	0.596
Number of reflections	66735	5237
<I/σ(I)>	9.17	1.1
Completeness [%]	97.4	76.57
Redundancy	2	2
CC(1/2)	0.998	0.549

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% PEG 3350