8G7G

Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxy-2-methylpropyl)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	2015-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	64.234, 68.534, 69.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.185 - 2.230
Rwork	0.177
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jh6
RMSD bond length	0.014
RMSD bond angle	1.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (8.0.004)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.270
High resolution limit [Å]	2.230	6.050	2.230
Rmerge	0.144	0.042	0.552
Rmeas	0.154	0.046	0.600
Rpim	0.055	0.017	0.226
Total number of observations	121114
Number of reflections	15452	870	738
<I/σ(I)>	4.2
Completeness [%]	99.7	99.5	98.5
Redundancy	7.8	7.2	6.6
CC(1/2)	0.986	0.999	0.845

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 (50 mM Mg formate and 16% (w/v) PEG 3350) were mixed in a Hampton Research VDX plate with a 1:1 ratio of each solution. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen.