5RGU
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562)
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 | 2020-04-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.358, 52.888, 44.751 |
| Unit cell angles | 90.00, 102.85, 90.00 |
Refinement procedure
| Resolution | 47.630 - 2.108 |
| R-factor | 0.1811 |
| Rwork | 0.178 |
| R-free | 0.23830 |
| 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] | 47.630 | 47.630 | 2.220 |
| High resolution limit [Å] | 2.110 | 6.670 | 2.110 |
| Rmerge | 0.139 | 0.051 | 1.076 |
| Rmeas | 0.166 | 0.062 | 1.291 |
| Rpim | 0.090 | 0.034 | 0.708 |
| Total number of observations | 49297 | 1543 | 6885 |
| Number of reflections | 14888 | ||
| <I/σ(I)> | 5.8 | 16.3 | 1.2 |
| Completeness [%] | 99.7 | 99.2 | 99.9 |
| Redundancy | 3.3 | 3.1 | 3.1 |
| CC(1/2) | 0.992 | 0.995 | 0.437 |
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 |
