5REA
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
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 | 2020-02-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.604, 52.401, 44.322 |
| Unit cell angles | 90.00, 102.78, 90.00 |
Refinement procedure
| Resolution | 54.420 - 1.630 |
| R-factor | 0.1874 |
| Rwork | 0.185 |
| R-free | 0.22820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.347 |
| 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] | 54.470 | 54.470 | 1.660 |
| High resolution limit [Å] | 1.630 | 8.630 | 1.630 |
| Rmerge | 0.096 | 0.044 | 1.434 |
| Rmeas | 0.114 | 0.052 | 1.755 |
| Rpim | 0.060 | 0.026 | 0.996 |
| Total number of observations | 105695 | 847 | 4529 |
| Number of reflections | 31096 | ||
| <I/σ(I)> | 6.2 | 24.2 | 0.6 |
| Completeness [%] | 99.5 | 99.8 | 98.2 |
| Redundancy | 3.4 | 3.7 | 2.8 |
| CC(1/2) | 0.996 | 0.996 | 0.360 |
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 |
