5RFR
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
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 | 113.202, 53.196, 44.535 |
| Unit cell angles | 90.00, 103.21, 90.00 |
Refinement procedure
| Resolution | 55.100 - 1.710 |
| R-factor | 0.1879 |
| Rwork | 0.185 |
| R-free | 0.23770 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| 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] | 55.060 | 55.060 | 1.740 |
| High resolution limit [Å] | 1.710 | 9.040 | 1.710 |
| Rmerge | 0.131 | 0.036 | 1.611 |
| Rmeas | 0.154 | 0.043 | 1.929 |
| Rpim | 0.079 | 0.022 | 1.036 |
| Total number of observations | 97002 | 790 | 4331 |
| Number of reflections | 27791 | ||
| <I/σ(I)> | 5.4 | 19.9 | 0.7 |
| Completeness [%] | 99.2 | 99.7 | 96 |
| Redundancy | 3.5 | 3.8 | 3.1 |
| CC(1/2) | 0.994 | 0.998 | 0.249 |
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 |
