9RCR
1,2-propanediol dehydratase with 0.1 % 1,2-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 | 80.890, 199.973, 118.377 |
| Unit cell angles | 90.00, 106.32, 90.00 |
Refinement procedure
| Resolution | 98.700 - 2.800 |
| Rwork | 0.263 |
| R-free | 0.31780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.328 |
| 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] | 98.780 | 2.850 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.858 | 5.835 |
| Rmeas | 1.030 | 11.338 |
| Rpim | 0.561 | 4.087 |
| Number of reflections | 86164 | 4143 |
| <I/σ(I)> | 4.3 | 1.2 |
| Completeness [%] | 97.3 | 92.9 |
| Redundancy | 6.3 | 5.4 |
| CC(1/2) | 0.300 | 0.192 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.6 M ammonium acetate, 4% PEG 4000, 0.1 M Tris-HCl |
