5S3W
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0135
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 | 87.929, 87.929, 39.375 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 87.930 - 0.987 |
| R-factor | 0.1587 |
| Rwork | 0.157 |
| R-free | 0.18610 |
| 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] | 87.940 | 87.940 | 1.000 |
| High resolution limit [Å] | 0.980 | 5.280 | 0.980 |
| Rmerge | 0.075 | 0.059 | 0.949 |
| Rmeas | 0.083 | 0.064 | 1.340 |
| Rpim | 0.033 | 0.026 | 0.947 |
| Total number of observations | 768510 | 7885 | 4035 |
| Number of reflections | 157932 | ||
| <I/σ(I)> | 8 | 30.3 | 0.2 |
| Completeness [%] | 91.6 | 100 | 39.1 |
| Redundancy | 4.9 | 6.6 | 1.2 |
| CC(1/2) | 0.997 | 0.991 | 0.364 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
