8VE9
IsPETase - ACCCETN mutant - CombiPETase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.475, 68.259, 78.592 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.588 - 1.600 |
| Rwork | 0.145 |
| R-free | 0.17170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.846 |
| Data reduction software | autoPROC (1.0.5) |
| Data scaling software | autoPROC (1.0.5) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.588 | 1.600 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 36462 | 1794 |
| <I/σ(I)> | 14.7 | |
| Completeness [%] | 99.8 | |
| Redundancy | 13.5 | |
| CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 3.71 | 293 | 22.4% (w/v) PEG 3350, 0.23 M TMAO, 0.1 M trisodium citrate-citric acid pH 3.71 |
