8IBM
Sulfate bound form of PET-degrading cutinase Cut190 with thermostability-improving mutations of S226P/R228S/Q138A/D250C-E296C/Q123H/N202H and S176A inactivation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 95 |
Detector technology | PIXEL |
Collection date | 2021-03-09 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9 |
Spacegroup name | P 3 |
Unit cell lengths | 83.755, 83.755, 64.752 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.270 - 2.200 |
R-factor | 0.2354 |
Rwork | 0.234 |
R-free | 0.26720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.478 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.000 | 2.330 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 25685 | 4113 |
<I/σ(I)> | 10.4 | 1.4 |
Completeness [%] | 99.6 | 98.5 |
Redundancy | 5.5 | 5.5 |
CC(1/2) | 0.997 | 0.743 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES monohydrate pH 6.5, 0.2 M Ammonium sulfate, and 30% (w/v) PEG MME 5,000 |