5S3Z
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140
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 | 88.097, 88.097, 39.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.050 - 1.310 |
| R-factor | 0.1547 |
| Rwork | 0.153 |
| R-free | 0.18580 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| 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] | 44.080 | 44.080 | 1.330 |
| High resolution limit [Å] | 1.310 | 7.060 | 1.310 |
| Rmerge | 0.491 | 0.104 | 10.817 |
| Rmeas | 0.598 | 0.113 | 14.006 |
| Rpim | 0.324 | 0.044 | 8.608 |
| Total number of observations | 378623 | 3456 | 17239 |
| Number of reflections | 70316 | ||
| <I/σ(I)> | 5.7 | 14.1 | 1.5 |
| Completeness [%] | 96.4 | 99.7 | 95.5 |
| Redundancy | 5.4 | 6.6 | 4.9 |
| CC(1/2) | 0.503 | 0.988 | 0.078 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
