7GZJ
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000789-001
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 | 2023-01-18 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | P 43 |
| Unit cell lengths | 89.187, 89.187, 39.673 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.790 - 1.475 |
| R-factor | 0.2311 |
| Rwork | 0.229 |
| R-free | 0.27720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| 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] | 36.230 | 1.450 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.161 | 5.643 |
| Rmeas | 0.168 | 5.986 |
| Rpim | 0.046 | 1.983 |
| Total number of observations | 722421 | 24786 |
| Number of reflections | 57942 | 2775 |
| <I/σ(I)> | 4.2 | 0.1 |
| Completeness [%] | 99.8 | |
| Redundancy | 12.5 | 8.9 |
| CC(1/2) | 0.995 | 0.292 |
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 |
