5RL3
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-adc59df6-39 (Mpro-x3117)
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 | 113.059, 52.832, 44.547 |
| Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
| Resolution | 55.080 - 1.510 |
| R-factor | 0.1785 |
| Rwork | 0.177 |
| R-free | 0.20490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| 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] | 55.120 | 55.120 | 1.540 |
| High resolution limit [Å] | 1.510 | 8.270 | 1.510 |
| Rmerge | 0.075 | 0.026 | 1.088 |
| Rmeas | 0.089 | 0.030 | 1.386 |
| Rpim | 0.047 | 0.016 | 0.845 |
| Total number of observations | 128178 | 1006 | 4258 |
| Number of reflections | 39869 | ||
| <I/σ(I)> | 7.4 | 28.9 | 0.7 |
| Completeness [%] | 99.0 | 99.8 | 95.4 |
| Redundancy | 3.2 | 3.7 | 2.2 |
| CC(1/2) | 0.997 | 0.998 | 0.359 |
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 |
