6I9W

Crystal structure of the halohydrin dehalogenase HheG T123G mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.953714
Spacegroup name	P 1 21 1
Unit cell lengths	66.613, 107.422, 67.244
Unit cell angles	90.00, 90.97, 90.00

Refinement procedure

Resolution	53.711 - 1.550
R-factor	0.1391
Rwork	0.138
R-free	0.15900
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]	107.420	107.420	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.064	0.024	0.496
Rmeas	0.069	0.026	0.537
Rpim	0.026	0.010	0.205
Total number of observations	907391	6214	44690
Number of reflections	135686	871	6656
<I/σ(I)>	15.6	53.7	3.1
Completeness [%]	99.3	99.9	98.6
Redundancy	6.7	7.1	6.7
CC(1/2)	0.999	1.000	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.1M Tris/HCl pH 8.5 25% PEG8000