7IJU
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 POB0206 (Mac1-x10390)
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 | 37.536, 33.518, 60.415 |
| Unit cell angles | 90.00, 96.68, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.295 |
| R-factor | 0.1908 |
| Rwork | 0.187 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.150 |
| 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] | 59.930 | 59.930 | 1.290 |
| High resolution limit [Å] | 1.270 | 6.830 | 1.270 |
| Rmerge | 0.068 | 0.055 | 4.218 |
| Rmeas | 0.074 | 0.061 | 5.660 |
| Rpim | 0.030 | 0.027 | 3.723 |
| Total number of observations | 199621 | 1636 | 2539 |
| Number of reflections | 37415 | 285 | 1172 |
| <I/σ(I)> | 7.8 | 64.3 | |
| Completeness [%] | 94.2 | 99.8 | 57.6 |
| Redundancy | 5.3 | 5.7 | 2.2 |
| CC(1/2) | 0.997 | 0.988 | 0.241 |
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 |
