5RE4
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193
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 | 2020-02-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.643, 52.352, 44.369 |
| Unit cell angles | 90.00, 103.08, 90.00 |
Refinement procedure
| Resolution | 54.370 - 1.880 |
| R-factor | 0.2025 |
| Rwork | 0.199 |
| R-free | 0.26640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.461 |
| 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] | 54.620 | 54.620 | 1.930 |
| High resolution limit [Å] | 1.890 | 8.850 | 1.890 |
| Rmerge | 0.228 | 0.089 | 1.445 |
| Rmeas | 0.269 | 0.103 | 1.692 |
| Rpim | 0.140 | 0.051 | 0.870 |
| Total number of observations | 72321 | 813 | 4815 |
| Number of reflections | 20393 | ||
| <I/σ(I)> | 3.3 | 8.7 | 1 |
| Completeness [%] | 99.5 | 99.2 | 95.7 |
| Redundancy | 3.5 | 3.8 | 3.7 |
| CC(1/2) | 0.971 | 0.985 | 0.279 |
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 |
