7IK0
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 POB0211 (Mac1-x10525)
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) | 0.92208 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.136, 33.595, 60.224 |
| Unit cell angles | 90.00, 95.53, 90.00 |
Refinement procedure
| Resolution | 36.960 - 1.369 |
| R-factor | 0.2006 |
| Rwork | 0.198 |
| R-free | 0.24360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7tx4 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.090 |
| 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] | 36.970 | 36.970 | 1.390 |
| High resolution limit [Å] | 1.370 | 7.500 | 1.370 |
| Rmerge | 0.093 | 0.044 | 1.747 |
| Rmeas | 0.101 | 0.049 | 2.049 |
| Rpim | 0.040 | 0.020 | 1.040 |
| Total number of observations | 189651 | 1207 | 5210 |
| Number of reflections | 31278 | 212 | 1416 |
| <I/σ(I)> | 12.5 | 72.8 | 0.5 |
| Completeness [%] | 99.5 | 99.4 | 91.6 |
| Redundancy | 6.1 | 5.7 | 3.7 |
| CC(1/2) | 0.997 | 0.992 | 0.314 |
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 |
