5S22
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524
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 | 2020-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91259 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.310, 88.310, 38.985 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.450 - 1.175 |
| R-factor | 0.1847 |
| Rwork | 0.183 |
| R-free | 0.21770 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| 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] | 62.440 | 62.440 | 1.170 |
| High resolution limit [Å] | 1.150 | 6.190 | 1.150 |
| Rmerge | 0.139 | 0.053 | 2.198 |
| Rmeas | 0.152 | 0.058 | 2.568 |
| Rpim | 0.061 | 0.022 | 1.306 |
| Total number of observations | 614292 | 5231 | 19819 |
| Number of reflections | 107033 | ||
| <I/σ(I)> | 3.6 | 13.6 | 0.3 |
| Completeness [%] | 99.9 | 99.9 | 98.5 |
| Redundancy | 5.7 | 6.9 | 3.7 |
| CC(1/2) | 0.996 | 0.998 | 0.371 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
