8E7Q

Crystal Structure of FosB from Bacillus cereus with Zinc and 2-Phosphonopropionic 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	2022-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	64.314, 68.016, 69.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.832 - 1.900
Rwork	0.169
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jh6
RMSD bond length	0.008
RMSD bond angle	1.489
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.141	0.084	0.570
Rmeas	0.158	0.095	0.634
Rpim	0.069	0.042	0.274
Total number of observations	121685
Number of reflections	24190	1318	1182
<I/σ(I)>	3.7
Completeness [%]	97.6	95.5	98.3
Redundancy	5	4.7	5.1
CC(1/2)		0.990	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	16% PEG 3350, 125 mM magnesium formate, 5 mM 2-phosphonopropionic acid