5RGQ
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086)
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 | 2020-03-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.830, 52.950, 44.540 |
| Unit cell angles | 90.00, 102.71, 90.00 |
Refinement procedure
| Resolution | 47.720 - 2.150 |
| R-factor | 0.1823 |
| Rwork | 0.180 |
| R-free | 0.22500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.220 |
| 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] | 47.720 | 47.720 | 2.210 |
| High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
| Rmerge | 0.110 | 0.022 | 1.654 |
| Rmeas | 0.129 | 0.026 | 1.949 |
| Rpim | 0.066 | 0.013 | 1.017 |
| Total number of observations | 52511 | 640 | 3721 |
| Number of reflections | 14058 | ||
| <I/σ(I)> | 8.4 | 41 | 0.8 |
| Completeness [%] | 99.8 | 98.4 | 99.9 |
| Redundancy | 3.7 | 3.7 | 3.6 |
| CC(1/2) | 0.997 | 0.999 | 0.325 |
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 |
