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 |
