8SPK
Crystal structure of Antarctic PET-degrading enzyme
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site | LNLS SIRIUS |
Beamline | MANACA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-09 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9772 |
Spacegroup name | P 21 3 |
Unit cell lengths | 131.180, 131.180, 131.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 92.760 - 1.600 |
R-factor | 0.1544 |
Rwork | 0.153 |
R-free | 0.17970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.501 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 92.760 | 1.680 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.272 | 2.195 |
Rmeas | 0.276 | 2.224 |
Rpim | 0.044 | 0.354 |
Total number of observations | 3811265 | 565765 |
Number of reflections | 99279 | 14382 |
<I/σ(I)> | 13.3 | 2.4 |
Completeness [%] | 100.0 | |
Redundancy | 38.4 | 39.3 |
CC(1/2) | 0.999 | 0.813 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.4 M sodium malonate dibasic monohydrate at pH 7.0 |