5S4I
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051
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 | 2020-05-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.134, 88.134, 39.167 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.070 - 1.131 |
| R-factor | 0.1684 |
| Rwork | 0.166 |
| R-free | 0.20370 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.070 | 44.070 | 1.190 |
| High resolution limit [Å] | 1.130 | 3.580 | 1.130 |
| Rmerge | 0.067 | 0.046 | 2.148 |
| Rmeas | 0.073 | 0.051 | 2.429 |
| Rpim | 0.029 | 0.020 | 1.112 |
| Total number of observations | 685526 | 23997 | 73136 |
| Number of reflections | 111637 | ||
| <I/σ(I)> | 9.8 | 37.8 | 0.6 |
| Completeness [%] | 99.3 | 99.9 | 99.1 |
| Redundancy | 6.1 | 6.5 | 4.5 |
| CC(1/2) | 0.998 | 0.997 | 0.460 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
