6XTC

Crystal structure of haloalkane dehalogenase variant DhaA177 domain-swapped dimer type-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-27
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	120.809, 124.182, 133.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.524 - 2.543
R-factor	0.2297
Rwork	0.226
R-free	0.28940
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]	45.524	45.520	2.600
High resolution limit [Å]	2.540	11.920	2.540
Rmerge	0.163	0.029	1.788
Rmeas	0.169	0.031	1.857
Rpim	0.046	0.009	0.497
Total number of observations		8613	58761
Number of reflections	66790	744	4295
<I/σ(I)>	15.3	69.4	1.6
Completeness [%]	99.8	98.5	97.1
Redundancy	13.5	11.6	13.7
CC(1/2)	0.998	1.000	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	Ammonium sulphate, lithium sulphate, tris