5R7Y
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795
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 | 2020-02-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.463, 52.731, 44.299 |
| Unit cell angles | 90.00, 102.81, 90.00 |
Refinement procedure
| Resolution | 54.830 - 1.650 |
| R-factor | 0.1822 |
| Rwork | 0.179 |
| R-free | 0.23670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.377 |
| 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] | 54.790 | 54.790 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.030 | 1.650 |
| Rmerge | 0.113 | 0.039 | 1.570 |
| Rmeas | 0.133 | 0.046 | 1.928 |
| Rpim | 0.070 | 0.023 | 1.101 |
| Total number of observations | 104732 | 772 | 4137 |
| Number of reflections | 30401 | ||
| <I/σ(I)> | 5.8 | 24.8 | 0.6 |
| Completeness [%] | 99.4 | 99.7 | 97.6 |
| Redundancy | 3.4 | 3.8 | 2.8 |
| CC(1/2) | 0.996 | 0.997 | 0.272 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
