7IJO
Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB177 (Mac1-x10183)
This is a non-PDB format compatible entry.
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 | 2022-03-02 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.748, 88.748, 39.536 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.750 - 1.181 |
| R-factor | 0.1416 |
| Rwork | 0.140 |
| R-free | 0.16930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.250 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 88.750 | 88.750 | 1.200 |
| High resolution limit [Å] | 1.180 | 6.470 | 1.180 |
| Rmerge | 0.029 | 0.036 | 0.565 |
| Rmeas | 0.031 | 0.041 | 0.800 |
| Rpim | 0.012 | 0.018 | 0.565 |
| Total number of observations | 400576 | 4270 | 222 |
| Number of reflections | 78423 | 674 | 215 |
| <I/σ(I)> | 38.4 | 111.2 | 1 |
| Completeness [%] | 77.5 | 100 | 4.3 |
| Redundancy | 5.1 | 6.3 | 1 |
| CC(1/2) | 0.999 | 0.986 | 0.739 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 100 mM CHES, pH 9.5, 30% w/v PEG3000 |
