8AVI

Crystal structure of IsdG from Bacillus cereus in complex with heme

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	46.703, 48.941, 100.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.040 - 2.000
R-factor	0.2024
Rwork	0.201
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8avh
RMSD bond length	0.008
RMSD bond angle	0.935
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]	44.040	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.065	1.213
Rmeas	0.071	1.313
Rpim	0.028	0.498
Number of reflections	16227	1200
<I/σ(I)>	12.2	1.6
Completeness [%]	99.7	100
Redundancy	6.5	6.7
CC(1/2)	0.997	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	18 mg/mL IsdaG (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 MOPS/HEPES-Na pH 7.5