5RGR
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101)
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 | 111.740, 52.580, 44.680 |
| Unit cell angles | 90.00, 102.89, 90.00 |
Refinement procedure
| Resolution | 54.460 - 1.410 |
| R-factor | 0.1741 |
| Rwork | 0.173 |
| R-free | 0.20010 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.731 |
| 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] | 54.530 | 54.530 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.057 | 0.023 | 0.871 |
| Rmeas | 0.068 | 0.027 | 1.232 |
| Rpim | 0.037 | 0.015 | 0.871 |
| Total number of observations | 154394 | 1431 | 1590 |
| Number of reflections | 55097 | ||
| <I/σ(I)> | 8.6 | 32.4 | 0.6 |
| Completeness [%] | 88.5 | 99.6 | 40.7 |
| Redundancy | 2.8 | 3.5 | 1.3 |
| CC(1/2) | 0.998 | 0.998 | 0.289 |
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 |
