9LDQ

Crystal Structure of a triple-mutant(F12Y/P84T/F86W) of halohydrin dehalogenase HheC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	69.540, 97.750, 146.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.446 - 2.240
R-factor	0.2271
Rwork	0.224
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMPLE
Refinement software	PHENIX (1.13_2998-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.450	2.250
High resolution limit [Å]	2.240	2.240
Rmerge	0.070	0.070
Number of reflections	49335	48270
<I/σ(I)>	6.38	6.38
Completeness [%]	98.8
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2% v/v 1, 4-dioxane, 0.1 M Tris pH 8.0, 15%w/v Polyethylene glycol 3350. 10 mg/mL protein concentration, the growth time is 7 days.