21ZG

Crystal structure of the petrobactin-binding protein FatB from Bacillus cereus complexed with ferric siderophore mimic, Fe(3,4-DHB)2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	41.443, 66.743, 50.504
Unit cell angles	90.00, 90.40, 90.00

Refinement procedure

Resolution	41.440 - 1.400
R-factor	0.1407
Rwork	0.139
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.842
Data reduction software	HKL-2000 (v722)
Data scaling software	HKL-2000 (v722)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.440	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	53132	4938
<I/σ(I)>	20.16	3.77
Completeness [%]	97.6
Redundancy	6.6
CC(1/2)	0.995	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	15% (v/v) 2-propanol, 0.1 M MES monohydrate, pH 6.0, 30% (w/v) PEG monomethyl ether 2000