5SML
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045)
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 | 2020-11-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91263 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.195, 52.829, 44.461 |
| Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
| Resolution | 54.660 - 1.530 |
| R-factor | 0.1941 |
| Rwork | 0.192 |
| R-free | 0.22730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.455 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.630 | 54.630 | 1.560 |
| High resolution limit [Å] | 1.530 | 8.380 | 1.530 |
| Rmerge | 0.088 | 0.021 | 1.042 |
| Rmeas | 0.106 | 0.025 | 1.299 |
| Rpim | 0.059 | 0.014 | 0.765 |
| Total number of observations | 119089 | 890 | 5136 |
| Number of reflections | 38189 | ||
| <I/σ(I)> | 11.2 | 86.4 | 0.8 |
| Completeness [%] | 99.6 | 99.8 | 98.3 |
| Redundancy | 3.1 | 3.4 | 2.7 |
| CC(1/2) | 0.995 | 0.999 | 0.276 |
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 |
