8AVH

Crystal structure of IsdG from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.969998
Spacegroup name	P 21 21 21
Unit cell lengths	46.407, 48.859, 101.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.220 - 1.900
R-factor	0.1989
Rwork	0.197
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xbw
RMSD bond length	0.007
RMSD bond angle	0.772
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.220	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.064	0.901
Rmeas	0.070	1.003
Rpim	0.028	0.432
Number of reflections	18723	1129
<I/σ(I)>	12.7	1.8
Completeness [%]	99.1	95.2
Redundancy	6.4
CC(1/2)	0.997	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	23 mg/mL IsdG (1:1) 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 0.1 M MES/imidazole pH 6.5