8CRU
PETase Ancestral Sequence Reconstruction 008
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 | 2021-12-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 86.013, 86.013, 88.924 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.044 - 1.300 |
| Rwork | 0.111 |
| R-free | 0.13310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xjh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.669 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.460 | 44.460 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.141 | 0.043 | 1.763 |
| Rmeas | 0.145 | 0.044 | 1.810 |
| Rpim | 0.032 | 0.010 | 0.404 |
| Total number of observations | 1900259 | 11428 | 84198 |
| Number of reflections | 93527 | 660 | 4383 |
| <I/σ(I)> | 11.7 | 48.5 | 1.4 |
| Completeness [%] | 99.8 | 99.7 | 95.6 |
| Redundancy | 20.3 | 17.3 | 19.2 |
| CC(1/2) | 0.999 | 0.999 | 0.747 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 293 | 1.2 M Trisodium citrate |
