8OE6

Structure of hyperstable haloalkane dehalogenase variant DhaA231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	44.431, 67.998, 122.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.480 - 1.310
R-factor	0.1549
Rwork	0.154
R-free	0.16840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.366
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.480	1.330
High resolution limit [Å]	1.310	1.310
Number of reflections	90219	3962
<I/σ(I)>	19.2	1.1
Completeness [%]	99.3
Redundancy	11.7
CC(1/2)	1.000	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	magnesium chloride, Tris, PEG 8000