7H00
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011221-001
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 | 2023-07-17 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.467, 33.015, 64.368 |
| Unit cell angles | 90.00, 101.58, 90.00 |
Refinement procedure
| Resolution | 17.200 - 1.180 |
| R-factor | 0.145 |
| Rwork | 0.144 |
| R-free | 0.17070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.190 |
| 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] | 63.060 | 1.200 |
| High resolution limit [Å] | 1.180 | 1.180 |
| Rmerge | 0.057 | 0.189 |
| Rmeas | 0.062 | 0.266 |
| Rpim | 0.024 | 0.187 |
| Total number of observations | 224199 | 551 |
| Number of reflections | 43145 | 477 |
| <I/σ(I)> | 16.4 | 1 |
| Completeness [%] | 82.3 | |
| Redundancy | 5.2 | 1.2 |
| CC(1/2) | 0.997 | 0.909 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES (pH 6.50) and 30 % w/v PEG 4000 |
