7IJT
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-x10331)
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 | 2023-10-07 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.974, 88.974, 39.865 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.540 - 1.145 |
| R-factor | 0.151 |
| Rwork | 0.150 |
| R-free | 0.17190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5s73 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.190 |
| 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] | 88.990 | 88.990 | 1.170 |
| High resolution limit [Å] | 1.140 | 6.170 | 1.140 |
| Rmerge | 0.058 | 0.059 | 0.632 |
| Rmeas | 0.061 | 0.062 | 0.894 |
| Rpim | 0.017 | 0.019 | 0.632 |
| Total number of observations | 892137 | 9668 | 510 |
| Number of reflections | 94301 | 795 | 498 |
| <I/σ(I)> | 17.5 | 64.5 | 0.4 |
| Completeness [%] | 83.9 | 100 | 8.8 |
| Redundancy | 9.5 | 12.2 | 1 |
| CC(1/2) | 0.999 | 0.985 | 0.844 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 100 mM CHES, pH 9.5, 30% w/v PEG3000 |
