9C9E

Crystal structure of fluoroacetate dehalogenase 4A from Delftia acidovorans strain D4B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 21
Unit cell lengths	43.225, 68.496, 69.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.930 - 1.585
R-factor	0.2266
Rwork	0.226
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS (Jan 10, 2022 (BUILT 20220220))
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.926	1.612
High resolution limit [Å]	1.585	1.585
Rpim	0.052	1.748
Number of reflections	27201	1302
<I/σ(I)>	7.8	0.4
Completeness [%]	94.2
Redundancy	8.1
CC(1/2)	0.998	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	8 mg/ml A4, 2 M Ammonium sulfate, 2% (v/v) PEG400, 0.1 M HEPES pH 7.5