7H0V
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013318-001
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 | 2023-09-09 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.951, 33.130, 60.642 |
Unit cell angles | 90.00, 97.18, 90.00 |
Refinement procedure
Resolution | 17.360 - 1.280 |
R-factor | 0.1772 |
Rwork | 0.175 |
R-free | 0.21800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.160 |
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] | 33.850 | 1.300 |
High resolution limit [Å] | 1.280 | 1.280 |
Rmerge | 0.085 | 1.314 |
Rmeas | 0.093 | 1.709 |
Rpim | 0.037 | 1.069 |
Total number of observations | 205993 | 2706 |
Number of reflections | 37020 | 1161 |
<I/σ(I)> | 10.4 | 0.4 |
Completeness [%] | 95.1 | |
Redundancy | 5.6 | 2.3 |
CC(1/2) | 0.996 | 0.230 |
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 |