8G7H

Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxypropan-2-yl)phosphonic 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	64.233, 68.210, 69.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.793 - 1.810
Rwork	0.154
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jh6
RMSD bond length	0.008
RMSD bond angle	1.520
Data reduction software	HKL-2000
Data scaling software	SCALEPACK (8.0.007)
Phasing software	PHASER (8.0.004)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.138	0.048	0.785
Rmeas	0.145	0.051	0.829
Rpim	0.044	0.016	0.263
Total number of observations	306631
Number of reflections	28683	1576	1409
<I/σ(I)>	4.1
Completeness [%]	99.9	99.9	100
Redundancy	10.7	9.9	9.5
CC(1/2)	0.994	0.999	0.841

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 (75 mM Mg formate and 14% (w/v) PEG 3350) were mixed in a Hampton Research VDX plate using a 2:3 ratio of protein:reservoir solutions. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen