6I9U
Crystal structure of the halohydrin dehalogenase HheG T123W 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 | 2018-05-28 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000025 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 197.250, 197.250, 197.722 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.342 - 2.400 |
| R-factor | 0.2089 |
| Rwork | 0.208 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o30 |
| Data reduction software | XDS |
| 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] | 49.430 | 49.430 | 2.440 |
| High resolution limit [Å] | 2.400 | 13.150 | 2.400 |
| Rmerge | 0.100 | 0.046 | 2.259 |
| Rmeas | 0.105 | 0.048 | 2.366 |
| Rpim | 0.031 | 0.015 | 0.702 |
| Total number of observations | 1980138 | 12070 | 95653 |
| Number of reflections | 172835 | 1145 | 8520 |
| <I/σ(I)> | 16.4 | 53.8 | 1.3 |
| Completeness [%] | 100.0 | 98.3 | 100 |
| Redundancy | 11.5 | 10.5 | 11.2 |
| CC(1/2) | 0.999 | 0.998 | 0.574 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 297 | 18.3% Glycerol 11.1% PEG4000 0.1M Imidazol pH7.24 |
