9RCQ
1,2-propanediol dehydratase with no ligand additives
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 31 2 1 |
| Unit cell lengths | 131.890, 131.890, 457.930 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.320 - 2.600 |
| R-factor | 0.1912 |
| Rwork | 0.189 |
| R-free | 0.23790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.100 |
| 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] | 76.320 | 2.640 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.220 | 2.700 |
| Rmeas | 0.231 | 2.834 |
| Rpim | 0.070 | 0.861 |
| Number of reflections | 143122 | 6989 |
| <I/σ(I)> | 12.3 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 20.5 | 21.1 |
| CC(1/2) | 0.999 | 0.546 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.55 M ammonium acetate, 4.5% PEG 4000, 0.1 M Tris-HCl |
