5S2M
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661
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 | 88.145, 88.145, 39.303 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.140 - 1.136 |
| R-factor | 0.167 |
| Rwork | 0.165 |
| R-free | 0.19670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| 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] | 88.160 | 88.160 | 1.070 |
| High resolution limit [Å] | 1.050 | 5.660 | 1.050 |
| Rmerge | 0.093 | 0.051 | 1.482 |
| Rmeas | 0.102 | 0.056 | 1.903 |
| Rpim | 0.041 | 0.022 | 1.173 |
| Total number of observations | 726901 | 6563 | 13590 |
| Number of reflections | 139859 | ||
| <I/σ(I)> | 4.5 | 18.3 | 0.2 |
| Completeness [%] | 99.2 | 99.9 | 88.8 |
| Redundancy | 5.2 | 6.7 | 2.1 |
| CC(1/2) | 0.997 | 0.993 | 0.375 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
