5RES
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
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 | 2020-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.332, 52.696, 44.479 |
| Unit cell angles | 90.00, 102.87, 90.00 |
Refinement procedure
| Resolution | 54.760 - 1.650 |
| R-factor | 0.1836 |
| Rwork | 0.181 |
| R-free | 0.22630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.497 |
| 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] | 54.740 | 54.740 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.119 | 0.027 | 1.373 |
| Rmeas | 0.141 | 0.032 | 1.687 |
| Rpim | 0.073 | 0.017 | 0.958 |
| Total number of observations | 106106 | 796 | 4350 |
| Number of reflections | 30036 | ||
| <I/σ(I)> | 6 | 27.9 | 0.6 |
| Completeness [%] | 98.3 | 99.4 | 97.2 |
| Redundancy | 3.5 | 3.9 | 3 |
| CC(1/2) | 0.995 | 0.982 | 0.294 |
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 |
