8G7F

Crystal Structure of FosB from Bacillus cereus with Zinc and 1-hydroxypropylphosphonic acid

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	64.200, 68.273, 69.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.270 - 2.040
R-factor	0.16395
Rwork	0.161
R-free	0.21492
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jh6
RMSD bond length	0.009
RMSD bond angle	1.483
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (8.0.008)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.080
High resolution limit [Å]	2.040	5.540	2.040
Rmerge	0.969	0.046	0.700
Total number of observations	147605
Number of reflections	20106	1896	1927
<I/σ(I)>	3.3
Completeness [%]	99.9	99.8	100
Redundancy	3.9	4.2	3.9

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 inhibitor) and reservoir solution (125 mM Mg formate and 20% (w/v) poly(ethylene glycol) (PEG) 3350) were mixed in a Hampton Research VDX plate with a 1:1 ratio of the solutions. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen