5REF
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179
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 | 112.514, 52.708, 44.455 |
| Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
| Resolution | 54.810 - 1.610 |
| R-factor | 0.2005 |
| Rwork | 0.198 |
| R-free | 0.24610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.412 |
| 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] | 54.860 | 54.860 | 1.640 |
| High resolution limit [Å] | 1.610 | 8.680 | 1.610 |
| Rmerge | 0.121 | 0.047 | 1.637 |
| Rmeas | 0.144 | 0.054 | 2.009 |
| Rpim | 0.077 | 0.027 | 1.148 |
| Total number of observations | 109850 | 865 | 4540 |
| Number of reflections | 32640 | ||
| <I/σ(I)> | 4.7 | 17.6 | 0.5 |
| Completeness [%] | 99.1 | 99.8 | 98.1 |
| Redundancy | 3.4 | 3.8 | 2.7 |
| CC(1/2) | 0.994 | 0.996 | 0.258 |
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 |
