6UXU

X-ray Crystal Structure of Chlorothalonil Dehalogenase: Analyzing the Catalytic Mechanism of Hydrolytic Dehalogenation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	193
Detector technology	PIXEL
Collection date	2018-08-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.28167
Spacegroup name	P 21 21 21
Unit cell lengths	54.802, 105.182, 122.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.019 - 1.962
R-factor	0.1639
Rwork	0.162
R-free	0.19800
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.019	1.980
High resolution limit [Å]	1.960	1.960
Rmerge	0.087
Rpim	0.027
Number of reflections	50386	2214
<I/σ(I)>	17.5
Completeness [%]	98.0
Redundancy	7.2
CC(1/2)	0.631	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 6000, 100 mM HEPES pH 7.0