7OSB
Crystal Structure of a Double Mutant PETase (S238F/W159H) from Ideonella sakaiensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-05 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 52.379, 233.957, 164.808 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.020 - 1.450 |
| R-factor | 0.1917 |
| Rwork | 0.191 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6eqe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.940 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.700 | 1.502 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.028 | 0.699 |
| Rmeas | 0.040 | 0.989 |
| Rpim | 0.028 | 0.699 |
| Number of reflections | 178688 | 17558 |
| <I/σ(I)> | 9.99 | 1.11 |
| Completeness [%] | 99.7 | 98.83 |
| Redundancy | 1.99 | |
| CC(1/2) | 0.999 | 0.639 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.95M Ammonium Sulfate, 0.1M Sodium Citrate, pH 6.5 |
