5S1M
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK497968
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 | 88.447, 88.447, 39.268 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.450 - 1.184 |
| R-factor | 0.1704 |
| Rwork | 0.169 |
| R-free | 0.20450 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | None |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| 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] | 88.440 | 88.440 | 1.160 |
| High resolution limit [Å] | 1.140 | 6.140 | 1.140 |
| Rmerge | 0.109 | 0.052 | 1.651 |
| Rmeas | 0.119 | 0.057 | 1.919 |
| Rpim | 0.047 | 0.022 | 0.958 |
| Total number of observations | 628813 | 5342 | 21018 |
| Number of reflections | 110821 | ||
| <I/σ(I)> | 4.5 | 15.1 | 0.3 |
| Completeness [%] | 99.9 | 99.9 | 99.1 |
| Redundancy | 5.7 | 6.8 | 3.7 |
| CC(1/2) | 0.997 | 0.997 | 0.463 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
