8XXB

Crystal Structure of a triple-mutant (A69F/M124P/R127G) of halohydrin dehalogenase HheD8 complexed with chloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-10
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	P 62 2 2
Unit cell lengths	138.564, 138.564, 66.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.640 - 2.400
R-factor	0.1849
Rwork	0.185
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.244
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.091	0.616
Rpim	0.015	0.099
Number of reflections	30538	1476
<I/σ(I)>	38.88	9.21
Completeness [%]	99.8	99.39
Redundancy	37.5	39
CC(1/2)	1.000	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8 M ammonium sulfate