5S20
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385
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 | 2020-07-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.204, 88.204, 39.062 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.370 - 1.037 |
| R-factor | 0.1679 |
| Rwork | 0.166 |
| R-free | 0.19610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| 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] | 62.370 | 62.370 | 1.050 |
| High resolution limit [Å] | 1.030 | 5.640 | 1.030 |
| Rmerge | 0.075 | 0.063 | 1.810 |
| Rmeas | 0.083 | 0.069 | 2.330 |
| Rpim | 0.033 | 0.027 | 1.440 |
| Total number of observations | 745059 | 6611 | 9927 |
| Number of reflections | 143640 | ||
| <I/σ(I)> | 8 | 33.3 | 0.3 |
| Completeness [%] | 96.8 | 99.9 | 67.6 |
| Redundancy | 5.2 | 6.8 | 2 |
| CC(1/2) | 0.997 | 0.989 | 0.379 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
