7IK7
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 POB0218 (Mac1-x10586)
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 | 37.308, 33.710, 60.150 |
| Unit cell angles | 90.00, 95.70, 90.00 |
Refinement procedure
| Resolution | 16.890 - 1.229 |
| R-factor | 0.1771 |
| Rwork | 0.174 |
| R-free | 0.23270 |
| 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] | 33.700 | 33.700 | 1.250 |
| High resolution limit [Å] | 1.230 | 6.740 | 1.230 |
| Rmerge | 0.068 | 0.041 | 1.497 |
| Rmeas | 0.075 | 0.046 | 1.982 |
| Rpim | 0.030 | 0.020 | 1.281 |
| Total number of observations | 208481 | 1768 | 1518 |
| Number of reflections | 37391 | 295 | 779 |
| <I/σ(I)> | 9.7 | 39.2 | 0.3 |
| Completeness [%] | 86.0 | 99.4 | 36.2 |
| Redundancy | 5.6 | 6 | 1.9 |
| CC(1/2) | 0.998 | 0.995 | 0.333 |
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 |
