5S2N
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869
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 | 87.954, 87.954, 39.172 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 87.950 - 1.133 |
| R-factor | 0.1672 |
| Rwork | 0.165 |
| R-free | 0.20390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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] | 87.930 | 87.930 | 1.090 |
| High resolution limit [Å] | 1.070 | 5.860 | 1.070 |
| Rmerge | 0.094 | 0.042 | 2.227 |
| Rmeas | 0.104 | 0.046 | 2.702 |
| Rpim | 0.042 | 0.018 | 1.499 |
| Total number of observations | 703243 | 6004 | 18281 |
| Number of reflections | 131595 | ||
| <I/σ(I)> | 4.5 | 18 | 0.2 |
| Completeness [%] | 99.6 | 99.8 | 97.3 |
| Redundancy | 5.3 | 6.9 | 2.9 |
| CC(1/2) | 0.998 | 0.998 | 0.353 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
