5RF6
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
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 | 112.714, 52.798, 44.574 |
| Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
| Resolution | 54.900 - 1.450 |
| R-factor | 0.1824 |
| Rwork | 0.181 |
| R-free | 0.21740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.602 |
| 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] | 54.940 | 54.940 | 1.480 |
| High resolution limit [Å] | 1.450 | 7.940 | 1.450 |
| Rmerge | 0.093 | 0.060 | 1.392 |
| Rmeas | 0.110 | 0.070 | 1.743 |
| Rpim | 0.058 | 0.036 | 1.036 |
| Total number of observations | 137676 | 1103 | 4340 |
| Number of reflections | 44425 | ||
| <I/σ(I)> | 5.4 | 18.5 | 0.4 |
| Completeness [%] | 98.1 | 99.6 | 94.9 |
| Redundancy | 3.1 | 3.7 | 2.1 |
| CC(1/2) | 0.994 | 0.986 | 0.337 |
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 |
