7IJY
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 POB0185 (Mac1-x10407)
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 | 37.654, 33.524, 60.693 |
| Unit cell angles | 90.00, 96.86, 90.00 |
Refinement procedure
| Resolution | 37.380 - 1.481 |
| R-factor | 0.2102 |
| Rwork | 0.208 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.030 |
| 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] | 37.380 | 37.380 | 1.510 |
| High resolution limit [Å] | 1.480 | 8.110 | 1.480 |
| Rmerge | 0.099 | 0.069 | 2.541 |
| Rmeas | 0.107 | 0.078 | 2.845 |
| Rpim | 0.042 | 0.035 | 1.261 |
| Total number of observations | 164523 | 934 | 6207 |
| Number of reflections | 25356 | 181 | 1239 |
| <I/σ(I)> | 8.8 | 52.5 | 0.3 |
| Completeness [%] | 100.0 | 99.3 | 99.4 |
| Redundancy | 6.5 | 5.2 | 5 |
| CC(1/2) | 0.997 | 0.985 | 0.212 |
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 |
