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 |