8E7R

Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoacetate

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	64.674, 67.831, 69.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.808 - 1.975
Rwork	0.169
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jh6
RMSD bond length	0.007
RMSD bond angle	1.444
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	2.010
High resolution limit [Å]	1.975	5.370	1.980
Rmerge	0.160	0.073	0.583
Rmeas	0.178	0.082	0.652
Rpim	0.077	0.037	0.287
Number of reflections	22012	1220	1054
<I/σ(I)>	3.6
Completeness [%]	99.8	99.5	99.8
Redundancy	5.2	4.8	5
CC(1/2)		0.994	0.752

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 phosphonoacetate