5S32
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943
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 | 2020-05-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.118, 88.118, 39.078 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.120 - 1.166 |
| R-factor | 0.2031 |
| Rwork | 0.201 |
| R-free | 0.23640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 88.120 | 88.120 | 1.230 |
| High resolution limit [Å] | 1.170 | 3.690 | 1.170 |
| Rmerge | 0.532 | 0.121 | 11.882 |
| Rmeas | 0.581 | 0.131 | 13.258 |
| Rpim | 0.231 | 0.051 | 5.759 |
| Total number of observations | 635872 | 21490 | 75014 |
| Number of reflections | 100790 | ||
| <I/σ(I)> | 3.4 | 11.6 | 0.3 |
| Completeness [%] | 98.4 | 99.9 | 96.8 |
| Redundancy | 6.3 | 6.3 | 5.2 |
| CC(1/2) | 0.971 | 0.987 | 0.365 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
