5RFJ
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067
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 | 112.164, 52.739, 44.481 |
| Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
| Resolution | 54.650 - 1.800 |
| R-factor | 0.1891 |
| Rwork | 0.186 |
| R-free | 0.24140 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.428 |
| 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] | 54.650 | 54.650 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.194 | 0.052 | 1.649 |
| Rmeas | 0.228 | 0.061 | 1.952 |
| Rpim | 0.118 | 0.031 | 1.028 |
| Total number of observations | 85876 | 796 | 4730 |
| Number of reflections | 23587 | ||
| <I/σ(I)> | 4 | 15.1 | 0.7 |
| Completeness [%] | 99.8 | 99.7 | 98.9 |
| Redundancy | 3.6 | 3.8 | 3.4 |
| CC(1/2) | 0.986 | 0.994 | 0.284 |
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 |
