9RCP
1,2-propanediol dehydratase with 0.1 % 1,3-propanediol additive
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2025-02-10 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.435, 200.574, 118.108 |
| Unit cell angles | 90.00, 106.59, 90.00 |
Refinement procedure
| Resolution | 75.060 - 1.900 |
| R-factor | 0.1878 |
| Rwork | 0.186 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.961 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.290 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.163 | 1.592 |
| Rmeas | 0.193 | 1.886 |
| Rpim | 0.101 | 1.003 |
| Number of reflections | 284309 | 14032 |
| <I/σ(I)> | 6.8 | 1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 7 |
| CC(1/2) | 0.990 | 0.491 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.6 M ammonium acetate, 3.6% PEG 4000, 0.1 M Tris-HCl |
