5RH2
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646)
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 | 2020-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.672, 53.568, 44.529 |
| Unit cell angles | 90.00, 101.31, 90.00 |
Refinement procedure
| Resolution | 48.280 - 1.827 |
| R-factor | 0.1841 |
| Rwork | 0.182 |
| R-free | 0.23020 |
| 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 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.280 | 48.280 | 1.930 |
| High resolution limit [Å] | 1.830 | 5.780 | 1.830 |
| Rmerge | 0.101 | 0.029 | 1.505 |
| Rmeas | 0.118 | 0.034 | 1.737 |
| Rpim | 0.059 | 0.017 | 0.859 |
| Total number of observations | 86780 | 2724 | 13181 |
| Number of reflections | 22617 | ||
| <I/σ(I)> | 8.7 | 32.5 | 0.9 |
| Completeness [%] | 96.8 | 98.9 | 97.9 |
| Redundancy | 3.8 | 3.6 | 4 |
| CC(1/2) | 0.998 | 0.999 | 0.440 |
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 |
