9C9F

Crystal structures fluoroacetate dehalogenase D4B 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 1
Unit cell lengths	42.936, 83.778, 84.917
Unit cell angles	101.60, 96.03, 94.67

Refinement procedure

Resolution	39.410 - 1.980
R-factor	0.2226
Rwork	0.221
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.838
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.538	2.016
High resolution limit [Å]	1.980	1.980
Rmerge	0.181	1.315
Rmeas	0.220	1.630
Rpim	0.123	0.948
Number of reflections	77693	3823
<I/σ(I)>	3	0.5
Completeness [%]	97.6	97
Redundancy	3	2.8
CC(1/2)	0.985	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	14 mg/ml 25 %(w/v) Polyethylene glycol 3350, 0.2 M Ammonium acetate, 0.1 M Tris-HCl pH 8.5