7IJZ
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 POB0221 (Mac1-x10516)
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) | 0.92208 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.311, 33.777, 60.078 |
| Unit cell angles | 90.00, 95.67, 90.00 |
Refinement procedure
| Resolution | 37.130 - 1.320 |
| R-factor | 0.1773 |
| Rwork | 0.174 |
| R-free | 0.23530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.130 |
| 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] | 37.130 | 37.130 | 1.340 |
| High resolution limit [Å] | 1.320 | 7.230 | 1.320 |
| Rmerge | 0.081 | 0.053 | 1.431 |
| Rmeas | 0.089 | 0.059 | 1.755 |
| Rpim | 0.035 | 0.025 | 0.983 |
| Total number of observations | 199392 | 1424 | 3734 |
| Number of reflections | 34338 | 245 | 1236 |
| <I/σ(I)> | 12 | 62.8 | 0.5 |
| Completeness [%] | 97.3 | 99.5 | 71.7 |
| Redundancy | 5.8 | 5.8 | 3 |
| CC(1/2) | 0.998 | 0.990 | 0.305 |
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 |
