12VU
The structure of the C145D variant of the COVID-2 main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-19 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9530 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.951, 53.751, 115.573 |
| Unit cell angles | 90.00, 101.13, 90.00 |
Refinement procedure
| Resolution | 113.400 - 1.750 |
| R-factor | 0.2031 |
| Rwork | 0.202 |
| R-free | 0.24430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.815 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.400 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.102 | 0.871 |
| Rmeas | 0.111 | 0.947 |
| Rpim | 0.043 | 0.365 |
| Number of reflections | 54839 | 2700 |
| <I/σ(I)> | 6.4 | 0.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.8 | 6.8 |
| CC(1/2) | 0.998 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.1 M Bis-Tris (pH 6.5) and 12-20% (w/v) PEG 3350 |
