8QF6

Sulfoxide synthase from Chloracidobacterium thermophilum, EgtB type II, in complex with iron and trimethylhistidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	84.708, 124.439, 90.055
Unit cell angles	90.00, 112.05, 90.00

Refinement procedure

Resolution	49.880 - 2.200
R-factor	0.1913
Rwork	0.189
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.068
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.880	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	4333932	21960
<I/σ(I)>	9.7	1.5
Completeness [%]	99.9
Redundancy	4
CC(1/2)	0.997	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M zinc acetate dehydrate, 20% w/v polyethylene glycol 3350, pH 6.4