8H5O
Crystal structure of PETase S121E/P181V/D186H/N233C/S242T/N246D/S282C mutant from Ideonella sakaiensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-06-26 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.863, 52.620, 95.147 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.010 - 2.100 |
| R-factor | 0.1429 |
| Rwork | 0.141 |
| R-free | 0.18630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xjh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.544 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
| Rmerge | 0.121 | 0.086 | 0.284 |
| Rmeas | 0.130 | 0.094 | 0.304 |
| Rpim | 0.047 | 0.036 | 0.107 |
| Total number of observations | 121215 | ||
| Number of reflections | 15455 | 848 | 745 |
| <I/σ(I)> | 13.9 | ||
| Completeness [%] | 99.8 | 97.4 | 100 |
| Redundancy | 7.8 | 6.5 | 8.1 |
| CC(1/2) | 0.985 | 0.950 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 20 % (W/V) PEG 3350, 0.2 M sodium fluoride |
