7IJX
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 POB0209 (Mac1-x10400)
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 | 2023-11-28 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.623, 33.322, 60.880 |
| Unit cell angles | 90.00, 96.54, 90.00 |
Refinement procedure
| Resolution | 15.360 - 1.381 |
| R-factor | 0.2277 |
| Rwork | 0.226 |
| R-free | 0.26760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.070 |
| 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] | 33.530 | 33.530 | 1.410 |
| High resolution limit [Å] | 1.380 | 7.300 | 1.380 |
| Rmerge | 0.105 | 0.078 | 2.382 |
| Rmeas | 0.114 | 0.086 | 2.759 |
| Rpim | 0.045 | 0.036 | 1.356 |
| Total number of observations | 182643 | 1336 | 6316 |
| Number of reflections | 30727 | 239 | 1604 |
| <I/σ(I)> | 6.3 | 43 | 0.1 |
| Completeness [%] | 98.6 | 99.3 | 96.1 |
| Redundancy | 5.9 | 5.6 | 3.9 |
| CC(1/2) | 0.996 | 0.985 | 0.337 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 100 mM MES, pH 6.5, 30% w/v PEG4000 |
