5RGV
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563)
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 | 2020-04-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.826, 53.189, 45.113 |
| Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
| Resolution | 55.210 - 1.820 |
| R-factor | 0.1894 |
| Rwork | 0.187 |
| R-free | 0.23190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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] | 55.200 | 55.200 | 1.860 |
| High resolution limit [Å] | 1.820 | 9.090 | 1.820 |
| Rmerge | 0.062 | 0.026 | 2.064 |
| Rmeas | 0.075 | 0.031 | 2.465 |
| Rpim | 0.041 | 0.016 | 1.335 |
| Total number of observations | 76876 | 698 | 4380 |
| Number of reflections | 23584 | ||
| <I/σ(I)> | 7.6 | 33.4 | 0.4 |
| Completeness [%] | 99.7 | 99.7 | 96.7 |
| Redundancy | 3.3 | 3.4 | 3.3 |
| CC(1/2) | 0.999 | 0.998 | 0.324 |
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 |
