5S29
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602
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 | 2020-07-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91257 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.405, 88.405, 39.176 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.410 - 1.300 |
| R-factor | 0.1799 |
| Rwork | 0.178 |
| R-free | 0.22210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| 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] | 88.450 | 88.450 | 1.320 |
| High resolution limit [Å] | 1.290 | 6.960 | 1.290 |
| Rmerge | 0.181 | 0.060 | 2.896 |
| Rmeas | 0.199 | 0.065 | 3.218 |
| Rpim | 0.080 | 0.025 | 1.373 |
| Total number of observations | 457121 | 3558 | 17659 |
| Number of reflections | 75534 | ||
| <I/σ(I)> | 2.8 | 10.1 | 0.2 |
| Completeness [%] | 99.3 | 99.9 | 87.3 |
| Redundancy | 6.1 | 6.6 | 5.3 |
| CC(1/2) | 0.993 | 0.998 | 0.482 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
