5S2C
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755
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 | 88.245, 88.245, 38.866 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.250 - 1.092 |
| R-factor | 0.1746 |
| Rwork | 0.173 |
| R-free | 0.20730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| 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] | 88.240 | 88.240 | 1.090 |
| High resolution limit [Å] | 1.070 | 5.760 | 1.070 |
| Rmerge | 0.092 | 0.057 | 1.411 |
| Rmeas | 0.101 | 0.062 | 1.724 |
| Rpim | 0.041 | 0.025 | 0.973 |
| Total number of observations | 696555 | 6284 | 18588 |
| Number of reflections | 131363 | ||
| <I/σ(I)> | 5.5 | 18.9 | 0.4 |
| Completeness [%] | 99.4 | 100 | 94.7 |
| Redundancy | 5.3 | 6.8 | 2.9 |
| CC(1/2) | 0.996 | 0.975 | 0.338 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
