5RGJ
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
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 | 2020-02-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.374, 52.601, 44.475 |
| Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
| Resolution | 54.750 - 1.340 |
| R-factor | 0.1772 |
| Rwork | 0.176 |
| R-free | 0.20620 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.696 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.710 | 54.710 | 1.360 |
| High resolution limit [Å] | 1.340 | 7.210 | 1.340 |
| Rmerge | 0.071 | 0.037 | 0.948 |
| Rmeas | 0.084 | 0.044 | 1.259 |
| Rpim | 0.045 | 0.023 | 0.819 |
| Total number of observations | 155920 | 1397 | 2424 |
| Number of reflections | 49860 | ||
| <I/σ(I)> | 8 | 25.9 | 0.8 |
| Completeness [%] | 87.8 | 99.5 | 42.7 |
| Redundancy | 3.1 | 3.5 | 2 |
| CC(1/2) | 0.997 | 0.996 | 0.342 |
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 |
