5RE5
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544
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 | 112.530, 52.810, 44.520 |
| Unit cell angles | 90.00, 102.15, 90.00 |
Refinement procedure
| Resolution | 55.000 - 2.070 |
| R-factor | 0.1853 |
| Rwork | 0.181 |
| R-free | 0.26490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.519 |
| 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] | 55.000 | 55.000 | 2.120 |
| High resolution limit [Å] | 2.070 | 9.260 | 2.070 |
| Rmerge | 0.259 | 0.085 | 1.850 |
| Rmeas | 0.302 | 0.100 | 2.173 |
| Rpim | 0.153 | 0.051 | 1.125 |
| Total number of observations | 58015 | 705 | 4109 |
| Number of reflections | 15701 | ||
| <I/σ(I)> | 4.1 | 15 | 0.8 |
| Completeness [%] | 99.9 | 98.8 | 100 |
| Redundancy | 3.7 | 3.7 | 3.6 |
| CC(1/2) | 0.980 | 0.989 | 0.305 |
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 |
