7GZ5
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000050-002
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-10 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.658, 88.658, 39.012 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.690 - 1.050 |
| R-factor | 0.1593 |
| Rwork | 0.158 |
| R-free | 0.17960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.370 |
| 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] | 62.720 | 1.120 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Rmerge | 0.047 | 0.535 |
| Rmeas | 0.049 | 0.627 |
| Rpim | 0.014 | 0.313 |
| Total number of observations | 1305231 | 23108 |
| Number of reflections | 118515 | 7175 |
| <I/σ(I)> | 20.4 | 1 |
| Completeness [%] | 87.1 | |
| Redundancy | 11 | 3.2 |
| CC(1/2) | 0.999 | 0.822 |
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 |
