7IJW
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 POB0208 (Mac1-x10399)
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 | 37.619, 33.444, 61.266 |
| Unit cell angles | 90.00, 97.10, 90.00 |
Refinement procedure
| Resolution | 20.270 - 1.607 |
| R-factor | 0.2362 |
| Rwork | 0.234 |
| R-free | 0.28520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.610 | 8.790 | 1.610 |
| Rmerge | 0.122 | 0.101 | 2.524 |
| Rmeas | 0.133 | 0.113 | 2.756 |
| Rpim | 0.051 | 0.051 | 1.091 |
| Total number of observations | 134065 | 719 | 5767 |
| Number of reflections | 19954 | 141 | 915 |
| <I/σ(I)> | 5.6 | 41 | 0.2 |
| Completeness [%] | 99.6 | 99.1 | 91.9 |
| Redundancy | 6.7 | 5.1 | 6.3 |
| CC(1/2) | 0.989 | 0.933 | 0.249 |
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 |
