7ZQW
Structure of the SARS-CoV-1 main protease in complex with AG7404
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 106.854, 45.220, 53.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.550 - 2.530 |
| R-factor | 0.21884 |
| Rwork | 0.215 |
| R-free | 0.28914 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uj1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.526 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.550 | 2.690 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Number of reflections | 7634 | 382 |
| <I/σ(I)> | 10.1 | |
| Completeness [%] | 91.9 | |
| Redundancy | 4.2 | |
| CC(1/2) | 0.998 | 0.431 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | Lithium Sulfate Monohydrate, HEPES, PEG 3350 |
