7AWR
Structure of SARS-CoV-2 Main Protease bound to Tegafur
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-04-27 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.915, 52.973, 44.763 |
| Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
| Resolution | 26.490 - 1.340 |
| R-factor | 0.1532 |
| Rwork | 0.152 |
| R-free | 0.19210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ynq |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.490 | 1.393 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Number of reflections | 56824 | 5388 |
| <I/σ(I)> | 11.78 | |
| Completeness [%] | 98.9 | 91.1 |
| Redundancy | 3.7 | 3.5 |
| CC(1/2) | 0.999 | 0.217 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | PEG 1500 25%, 0.1 M MIB Buffer pH 7.5, 5% DMSO |
