5RL1
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-adc59df6-27 (Mpro-x3113)
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 | 112.369, 52.693, 44.357 |
| Unit cell angles | 90.00, 102.87, 90.00 |
Refinement procedure
| Resolution | 54.770 - 1.650 |
| R-factor | 0.1833 |
| Rwork | 0.182 |
| R-free | 0.21030 |
| 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] | 54.750 | 54.750 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.030 | 1.650 |
| Rmerge | 0.117 | 0.024 | 1.545 |
| Rmeas | 0.138 | 0.028 | 1.906 |
| Rpim | 0.073 | 0.014 | 1.093 |
| Total number of observations | 102769 | 778 | 4120 |
| Number of reflections | 30130 | ||
| <I/σ(I)> | 6.1 | 29.2 | 0.6 |
| Completeness [%] | 98.8 | 99.7 | 96.9 |
| Redundancy | 3.4 | 3.8 | 2.8 |
| CC(1/2) | 0.996 | 0.999 | 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 |
