7IK6
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 POB0217 (Mac1-x10585)
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 | 2025-02-24 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92204 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.229, 34.045, 59.621 |
| Unit cell angles | 90.00, 95.15, 90.00 |
Refinement procedure
| Resolution | 37.080 - 1.301 |
| R-factor | 0.2112 |
| Rwork | 0.209 |
| R-free | 0.25090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.100 |
| 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] | 37.090 | 37.090 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.130 | 1.300 |
| Rmerge | 0.101 | 0.076 | 1.435 |
| Rmeas | 0.110 | 0.083 | 1.832 |
| Rpim | 0.044 | 0.034 | 1.110 |
| Total number of observations | 200350 | 1451 | 3223 |
| Number of reflections | 35698 | 253 | 1274 |
| <I/σ(I)> | 5.9 | 42.7 | 0.1 |
| Completeness [%] | 97.0 | 99.5 | 70.3 |
| Redundancy | 5.6 | 5.7 | 2.5 |
| CC(1/2) | 0.997 | 0.994 | 0.248 |
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 |
