8OXF

Enantioselective synthesis of fluorine-containing building blocks by employing mutant HHDH in a two-phase system

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	60.160, 60.060, 137.110
Unit cell angles	81.73, 80.26, 81.72

Refinement procedure

Resolution	56.610 - 1.770
R-factor	0.1977
Rwork	0.197
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.610	56.610	1.380
High resolution limit [Å]	1.300	3.910	1.300
Rmerge	0.081	0.027	2.191
Rmeas	0.097	0.031	2.969
Total number of observations	903993
Number of reflections	279665	16483	5141
<I/σ(I)>	8.82	39.1	0.17
Completeness [%]	61.8	97.7	7
Redundancy	3.232	3.463	1.909
CC(1/2)	0.997	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	14% PEG4000, 0.1M CaCl2, 0.1M Tris-HCl buffer