5RL2
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-adc59df6-26 (Mpro-x3115)
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 | 112.789, 52.691, 44.462 |
| Unit cell angles | 90.00, 103.05, 90.00 |
Refinement procedure
| Resolution | 54.940 - 1.480 |
| R-factor | 0.1791 |
| Rwork | 0.178 |
| R-free | 0.19990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| 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 | 1.510 |
| High resolution limit [Å] | 1.480 | 8.100 | 1.480 |
| Rmerge | 0.073 | 0.030 | 1.069 |
| Rmeas | 0.087 | 0.035 | 1.363 |
| Rpim | 0.046 | 0.018 | 0.830 |
| Total number of observations | 131550 | 1042 | 4198 |
| Number of reflections | 40455 | ||
| <I/σ(I)> | 7.9 | 30.7 | 0.8 |
| Completeness [%] | 95.6 | 99.4 | 86.3 |
| Redundancy | 3.3 | 3.7 | 2.4 |
| CC(1/2) | 0.997 | 0.998 | 0.349 |
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 |
