7IJV
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 POB0207 (Mac1-x10395)
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 | 37.642, 33.574, 60.953 |
| Unit cell angles | 90.00, 97.34, 90.00 |
Refinement procedure
| Resolution | 17.280 - 1.270 |
| R-factor | 0.1926 |
| Rwork | 0.190 |
| R-free | 0.25110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.160 |
| 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] | 37.340 | 37.340 | 1.290 |
| High resolution limit [Å] | 1.270 | 6.840 | 1.270 |
| Rmerge | 0.065 | 0.068 | 1.671 |
| Rmeas | 0.072 | 0.076 | 2.160 |
| Rpim | 0.028 | 0.033 | 1.340 |
| Total number of observations | 209055 | 1670 | 2650 |
| Number of reflections | 37254 | 287 | 1096 |
| <I/σ(I)> | 10.3 | 54.4 | 0.2 |
| Completeness [%] | 92.6 | 99.6 | 52.4 |
| Redundancy | 5.6 | 5.8 | 2.4 |
| CC(1/2) | 0.996 | 0.981 | 0.362 |
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 |
