8G7I

Crystal Structure of FosB from Bacillus cereus with Zinc and Sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.494, 68.402, 70.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.940 - 1.830
R-factor	0.1607
Rwork	0.159
R-free	0.18797
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.536
Data reduction software	HKL-2000
Data scaling software	SCALEPACK (8.0.007)
Phasing software	PHASER (8.0.004)
Refinement software	REFMAC (8.0.008)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.988	0.060	0.753
Total number of observations	296039
Number of reflections	27845	2616	2661
<I/σ(I)>	4.3
Completeness [%]	99.8	98.6	99.8
Redundancy	5.6	5.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein solution (10 mg/mL FosB in 20 mM HEPES buffer, pH 7.5 and 5 mM methylmalonate) and reservoir solution (50 mM Mg formate and 14% (w/v) PEG 3350) were mixed in a Hampton Research VDX plate with a 2:3 ratio of protein:reservoir solutions. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen.