5RFG
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372
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 | 2020-03-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.335, 53.266, 44.411 |
| Unit cell angles | 90.00, 103.18, 90.00 |
Refinement procedure
| Resolution | 55.170 - 2.320 |
| R-factor | 0.2167 |
| Rwork | 0.212 |
| R-free | 0.30650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.247 |
| 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] | 55.230 | 55.230 | 2.400 |
| High resolution limit [Å] | 2.320 | 8.990 | 2.320 |
| Rmerge | 0.361 | 0.112 | 1.534 |
| Rmeas | 0.422 | 0.131 | 1.783 |
| Rpim | 0.215 | 0.066 | 0.897 |
| Total number of observations | 41668 | 807 | 4144 |
| Number of reflections | 11273 | ||
| <I/σ(I)> | 2.6 | 7 | 0.8 |
| Completeness [%] | 99.8 | 99.7 | 99.5 |
| Redundancy | 3.7 | 3.8 | 3.8 |
| CC(1/2) | 0.945 | 0.987 | 0.413 |
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 |
