8J5N
Crystal structure of a PETase variant V20 from Ideonella sakaiensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 50.279, 77.925, 125.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.810 - 2.000 |
| R-factor | 0.22813 |
| Rwork | 0.226 |
| R-free | 0.27841 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xh3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.552 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.810 | 2.070 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 32014 | 4930 |
| <I/σ(I)> | 6.2 | |
| Completeness [%] | 99.3 | 97.1 |
| Redundancy | 10 | 8.1 |
| CC(1/2) | 0.993 | 0.745 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 297 | 8% Tacsimate pH 5.0, 20% Polyethylene glycol 3350 |
