6I9V

Crystal structure of the halohydrin dehalogenase HheG T123G mutant

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	2018-04-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.000030
Spacegroup name	P 21 21 2
Unit cell lengths	102.033, 141.320, 172.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	172.520 - 2.800
R-factor	0.2238
Rwork	0.222
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o30
Data reduction software	DIALS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	172.520	172.520	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.201	0.056	0.971
Rmeas	0.209	0.059	1.013
Rpim	0.058	0.017	0.287
Total number of observations		9669	56362
Number of reflections	62219	809	4542
<I/σ(I)>	9.5	17	2.7
Completeness [%]	100.0	100	100
Redundancy	13	12	12.4
CC(1/2)	0.996	0.998	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.2M Sodium thiocyanate 20% PEG 3350