7IK5
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 POB0216 (Mac1-x10584)
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 | 2025-02-24 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92204 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.036, 34.083, 59.248 |
| Unit cell angles | 90.00, 94.82, 90.00 |
Refinement procedure
| Resolution | 17.040 - 1.199 |
| R-factor | 0.1726 |
| Rwork | 0.170 |
| R-free | 0.22410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.170 |
| 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] | 34.090 | 34.090 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.086 | 0.055 | 0.975 |
| Rmeas | 0.094 | 0.061 | 1.349 |
| Rpim | 0.038 | 0.026 | 0.927 |
| Total number of observations | 207633 | 1895 | 844 |
| Number of reflections | 38898 | 316 | 587 |
| <I/σ(I)> | 8.8 | 45.8 | 0.2 |
| Completeness [%] | 84.0 | 99.5 | 26.5 |
| Redundancy | 5.3 | 6 | 1.4 |
| CC(1/2) | 0.993 | 0.985 | 0.273 |
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 |
