5RGP
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
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 | 2020-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.840, 53.000, 44.340 |
| Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
| Resolution | 54.970 - 2.070 |
| R-factor | 0.163 |
| Rwork | 0.161 |
| R-free | 0.20190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.511 |
| 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] | 54.970 | 54.970 | 2.120 |
| High resolution limit [Å] | 2.070 | 9.260 | 2.070 |
| Rmerge | 0.130 | 0.037 | 0.766 |
| Rmeas | 0.156 | 0.045 | 0.927 |
| Rpim | 0.085 | 0.025 | 0.515 |
| Total number of observations | 50900 | 631 | 3351 |
| Number of reflections | 15618 | ||
| <I/σ(I)> | 6.6 | 22.9 | 1.4 |
| Completeness [%] | 99.5 | 98.8 | 95.7 |
| Redundancy | 3.3 | 3.3 | 3 |
| CC(1/2) | 0.991 | 0.996 | 0.585 |
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 |
