7H0S
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013769-001
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 | 2023-09-07 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.927, 33.338, 125.088 |
Unit cell angles | 90.00, 97.19, 90.00 |
Refinement procedure
Resolution | 18.810 - 1.290 |
R-factor | 0.1677 |
Rwork | 0.166 |
R-free | 0.19580 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.120 |
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] | 124.110 | 1.310 |
High resolution limit [Å] | 1.290 | 1.290 |
Rmerge | 0.125 | 1.012 |
Rmeas | 0.137 | 1.327 |
Rpim | 0.055 | 0.842 |
Total number of observations | 425246 | 6558 |
Number of reflections | 75965 | 2722 |
<I/σ(I)> | 9 | 0.6 |
Completeness [%] | 96.4 | |
Redundancy | 5.6 | 2.4 |
CC(1/2) | 0.995 | 0.303 |
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 |