7IJR
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-x10313)
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 | 89.217, 89.217, 39.828 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 13.760 - 1.206 |
| R-factor | 0.1863 |
| Rwork | 0.185 |
| R-free | 0.21930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.160 |
| 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] | 63.090 | 63.090 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.052 | 0.064 | 1.398 |
| Rmeas | 0.054 | 0.068 | 1.868 |
| Rpim | 0.015 | 0.022 | 1.225 |
| Total number of observations | 886196 | 7710 | 3892 |
| Number of reflections | 91734 | 656 | 2360 |
| <I/σ(I)> | 15.1 | 83.6 | 0.2 |
| Completeness [%] | 93.6 | 99.9 | 49.2 |
| Redundancy | 9.7 | 11.8 | 1.6 |
| CC(1/2) | 0.996 | 0.940 | 0.374 |
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 |
