5R8T
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries
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 | 2020-03-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.207, 52.596, 44.631 |
| Unit cell angles | 90.00, 102.99, 90.00 |
Refinement procedure
| Resolution | 54.670 - 1.270 |
| R-factor | 0.1852 |
| Rwork | 0.184 |
| R-free | 0.20810 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.676 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.690 | 54.690 | 1.290 |
| High resolution limit [Å] | 1.270 | 6.960 | 1.270 |
| Rmerge | 0.065 | 0.032 | 0.708 |
| Rmeas | 0.078 | 0.037 | 0.994 |
| Rpim | 0.041 | 0.020 | 0.696 |
| Total number of observations | 160893 | 1495 | 1296 |
| Number of reflections | 57493 | ||
| <I/σ(I)> | 7.1 | 26.6 | 0.4 |
| Completeness [%] | 86.1 | 99.9 | 31.9 |
| Redundancy | 2.8 | 3.4 | 1.2 |
| CC(1/2) | 0.998 | 0.998 | 0.392 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
