6XT8

Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.861
Spacegroup name	P 1 21 1
Unit cell lengths	44.900, 164.613, 92.736
Unit cell angles	90.00, 100.92, 90.00

Refinement procedure

Resolution	45.528 - 1.700
R-factor	0.1862
Rwork	0.185
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hzg
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.000	47.000	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.047	0.021	0.601
Rmeas	0.053	0.023	0.679
Rpim	0.024	0.010	0.310
Total number of observations	652840	4298	31379
Number of reflections	141424	905	6905
<I/σ(I)>	16	48.6	2.5
Completeness [%]	97.8	99.4	95.2
Redundancy	4.6	4.7	4.5
CC(1/2)	0.999	1.000	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	PEG 3350, ammonium nitrate, bis-tris