8SDC

Crystal structure of fluoroacetate dehalogenase Daro3835 apoenzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-09-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	45.172, 45.224, 75.185
Unit cell angles	87.63, 75.56, 63.03

Refinement procedure

Resolution	19.660 - 1.860
R-factor	0.1271
Rwork	0.125
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.897
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15_3448)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.660	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.049	0.092
Rpim	0.044	0.061
Number of reflections	40571	2552
<I/σ(I)>	17.7	9.4
Completeness [%]	94.3	90.6
Redundancy	3.6	3.3
CC(1/2)	0.997	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	25% (W/V) PEG3350, 0.2 M MGCL2, 0.1 M BIS-TRIS PH 5.5, CRYOPROTECTANT 2% (V/V) PEG 200 AND PARATONE