5RHB
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097)
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 | 2020-04-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.085, 52.818, 44.606 |
| Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
| Resolution | 55.090 - 1.430 |
| R-factor | 0.1773 |
| Rwork | 0.176 |
| R-free | 0.20690 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.090 | 55.090 | 1.450 |
| High resolution limit [Å] | 1.430 | 7.830 | 1.430 |
| Rmerge | 0.127 | 0.059 | 1.596 |
| Rmeas | 0.149 | 0.068 | 1.854 |
| Rpim | 0.077 | 0.034 | 0.934 |
| Total number of observations | 174626 | 1206 | 8516 |
| Number of reflections | 45974 | ||
| <I/σ(I)> | 5.2 | 15 | 0.9 |
| Completeness [%] | 97.1 | 99.6 | 94 |
| Redundancy | 3.8 | 3.8 | 3.9 |
| CC(1/2) | 0.992 | 0.991 | 0.338 |
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 |
