7H0D
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011446-001
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 | 2023-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.980, 33.150, 60.669 |
| Unit cell angles | 90.00, 97.00, 90.00 |
Refinement procedure
| Resolution | 60.220 - 1.298 |
| R-factor | 0.2193 |
| Rwork | 0.217 |
| R-free | 0.25490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.140 |
| 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] | 60.210 | 1.310 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.096 | 2.402 |
| Rmeas | 0.105 | 2.811 |
| Rpim | 0.042 | 1.431 |
| Total number of observations | 203411 | 2899 |
| Number of reflections | 33676 | 786 |
| <I/σ(I)> | 7.7 | 0.2 |
| Completeness [%] | 88.7 | |
| Redundancy | 6 | 3.7 |
| CC(1/2) | 0.996 | 0.233 |
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 |
