7GZ7
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000131-001
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 | 2022-09-30 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.950, 88.950, 39.395 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.920 - 1.293 |
| R-factor | 0.1662 |
| Rwork | 0.164 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.150 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.950 | 1.360 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.065 | 1.160 |
| Rmeas | 0.068 | 1.341 |
| Rpim | 0.020 | 0.642 |
| Total number of observations | 766949 | 38683 |
| Number of reflections | 76250 | 10104 |
| <I/σ(I)> | 14.9 | 0.8 |
| Completeness [%] | 98.6 | |
| Redundancy | 10.1 | 3.8 |
| CC(1/2) | 0.999 | 0.491 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 293 | 100 mM CHES (pH 9.5) and 30% PEG-3000 |
