5RE7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204
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 | 113.118, 52.802, 44.506 |
| Unit cell angles | 90.00, 103.13, 90.00 |
Refinement procedure
| Resolution | 55.080 - 1.790 |
| R-factor | 0.1702 |
| Rwork | 0.167 |
| R-free | 0.22500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.443 |
| 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] | 55.190 | 55.190 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.950 | 1.790 |
| Rmerge | 0.126 | 0.031 | 1.377 |
| Rmeas | 0.148 | 0.036 | 1.651 |
| Rpim | 0.077 | 0.018 | 0.893 |
| Total number of observations | 85743 | 803 | 4399 |
| Number of reflections | 24146 | ||
| <I/σ(I)> | 6.1 | 21.2 | 0.9 |
| Completeness [%] | 99.4 | 99.7 | 95.7 |
| Redundancy | 3.6 | 3.8 | 3.2 |
| CC(1/2) | 0.994 | 0.998 | 0.356 |
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 |
