8Z2K
Substrate analog a013 bound form of PET-degrading cutinase mutant Cut190**SS_S176A
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9000 |
| Spacegroup name | P 3 |
| Unit cell lengths | 84.390, 84.390, 64.780 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.480 - 2.200 |
| R-factor | 0.2 |
| Rwork | 0.172 |
| R-free | 0.19520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cts |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.533 |
| 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] | 49.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 26260 | 2722 |
| <I/σ(I)> | 8.3 | 1.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.9 | 7.7 |
| CC(1/2) | 0.983 | 0.455 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.8 | 293 | 50 mM Ammonium sulfate, 0.1 M PIPES pH 6.8, 12-18% (w/v) PEG 3,350, 0.5 mM CaCl2, and 2 mM ligands |
