5S1K
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873
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) | 0.91259 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.239, 88.239, 39.069 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.240 - 1.076 |
| R-factor | 0.1722 |
| Rwork | 0.171 |
| R-free | 0.20530 |
| 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] | 88.230 | 88.230 | 1.080 |
| High resolution limit [Å] | 1.060 | 5.710 | 1.060 |
| Rmerge | 0.092 | 0.055 | 2.295 |
| Rmeas | 0.101 | 0.059 | 2.804 |
| Rpim | 0.041 | 0.023 | 1.576 |
| Total number of observations | 716613 | 6468 | 15989 |
| Number of reflections | 131863 | ||
| <I/σ(I)> | 5.7 | 20.6 | 0.3 |
| Completeness [%] | 96.6 | 99.8 | 83.6 |
| Redundancy | 5.4 | 6.8 | 2.8 |
| CC(1/2) | 0.997 | 0.994 | 0.305 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
