5S36
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434938
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 | 88.150, 88.150, 39.124 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.080 - 1.058 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.20930 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| 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] | 44.080 | 44.080 | 1.110 |
| High resolution limit [Å] | 1.060 | 3.340 | 1.060 |
| Rmerge | 0.078 | 0.063 | 2.283 |
| Rmeas | 0.086 | 0.069 | 2.692 |
| Rpim | 0.034 | 0.027 | 1.384 |
| Total number of observations | 774123 | 29486 | 66052 |
| Number of reflections | 136126 | ||
| <I/σ(I)> | 8 | 30.2 | 0.5 |
| Completeness [%] | 99.2 | 99.8 | 96.4 |
| Redundancy | 5.7 | 6.5 | 3.4 |
| CC(1/2) | 0.997 | 0.994 | 0.491 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
