8ETX
Ancestral PETase 55_547
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 | 2022-04-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | C 2 2 2 |
Unit cell lengths | 70.166, 150.574, 55.691 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.900 - 1.750 |
R-factor | 0.1672 |
Rwork | 0.166 |
R-free | 0.19370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qgc |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.900 | 41.900 | 1.780 |
High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
Rmerge | 0.159 | 0.065 | 2.422 |
Rmeas | 0.168 | 0.070 | 2.551 |
Rpim | 0.053 | 0.024 | 0.795 |
Total number of observations | 300463 | 2085 | 16743 |
Number of reflections | 30223 | 257 | 1637 |
<I/σ(I)> | 9.1 | 28.3 | 1 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 9.9 | 8.1 | 10.2 |
CC(1/2) | 0.997 | 0.997 | 0.442 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG 3350, 0.1M Bis Tris Propane pH 7.5, 0.2M Potassium Sodium Tartrate |