7IJQ
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 POB176 (Mac1-x10199)
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 | 2022-03-02 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.615, 88.615, 39.392 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.610 - 1.210 |
| R-factor | 0.1542 |
| Rwork | 0.153 |
| R-free | 0.17360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.270 |
| 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] | 88.620 | 88.620 | 1.230 |
| High resolution limit [Å] | 1.210 | 6.630 | 1.210 |
| Rmerge | 0.040 | 0.029 | 0.417 |
| Rmeas | 0.043 | 0.032 | 0.590 |
| Rpim | 0.017 | 0.013 | 0.417 |
| Total number of observations | 396431 | 3995 | 830 |
| Number of reflections | 78572 | 629 | 807 |
| <I/σ(I)> | 25.7 | 85.1 | 1 |
| Completeness [%] | 84.2 | 100 | 17.6 |
| Redundancy | 5 | 6.4 | 1 |
| CC(1/2) | 0.999 | 0.996 | 0.725 |
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 |
