5RGT
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540)
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 | 2020-04-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.396, 52.781, 44.792 |
| Unit cell angles | 90.00, 103.05, 90.00 |
Refinement procedure
| Resolution | 47.590 - 2.220 |
| R-factor | 0.2283 |
| Rwork | 0.226 |
| R-free | 0.27140 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.183 |
| 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] | 47.550 | 47.550 | 2.340 |
| High resolution limit [Å] | 2.220 | 7.020 | 2.220 |
| Rmerge | 0.196 | 0.062 | 1.355 |
| Rmeas | 0.228 | 0.072 | 1.565 |
| Rpim | 0.116 | 0.038 | 0.776 |
| Total number of observations | 48314 | 1504 | 7136 |
| Number of reflections | 12786 | ||
| <I/σ(I)> | 5.2 | 16.7 | 1.1 |
| Completeness [%] | 99.8 | 99.5 | 99.9 |
| Redundancy | 3.8 | 3.5 | 3.9 |
| CC(1/2) | 0.989 | 0.993 | 0.448 |
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 pH 6.5 |
