5RL0
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.561, 52.771, 44.375 |
| Unit cell angles | 90.00, 102.97, 90.00 |
Refinement procedure
| Resolution | 54.850 - 1.690 |
| R-factor | 0.1792 |
| Rwork | 0.177 |
| R-free | 0.21400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.940 | 54.940 | 1.720 |
| High resolution limit [Å] | 1.690 | 8.790 | 1.690 |
| Rmerge | 0.097 | 0.031 | 1.433 |
| Rmeas | 0.115 | 0.036 | 1.736 |
| Rpim | 0.060 | 0.018 | 0.966 |
| Total number of observations | 98317 | 833 | 4498 |
| Number of reflections | 28373 | ||
| <I/σ(I)> | 7.4 | 33.2 | 0.7 |
| Completeness [%] | 99.4 | 99.7 | 97.1 |
| Redundancy | 3.5 | 3.8 | 3 |
| CC(1/2) | 0.997 | 0.998 | 0.296 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |
