7GZJ
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000789-001
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 | 2023-01-18 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 43 |
Unit cell lengths | 89.187, 89.187, 39.673 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.790 - 1.475 |
R-factor | 0.2311 |
Rwork | 0.229 |
R-free | 0.27720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
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] | 36.230 | 1.450 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.161 | 5.643 |
Rmeas | 0.168 | 5.986 |
Rpim | 0.046 | 1.983 |
Total number of observations | 722421 | 24786 |
Number of reflections | 57942 | 2775 |
<I/σ(I)> | 4.2 | 0.1 |
Completeness [%] | 99.8 | |
Redundancy | 12.5 | 8.9 |
CC(1/2) | 0.995 | 0.292 |
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 |