7GZB
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000495-001
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 | 2022-11-26 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 43 |
Unit cell lengths | 89.102, 89.102, 39.540 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.750 - 1.160 |
R-factor | 0.164 |
Rwork | 0.163 |
R-free | 0.19340 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.240 |
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] | 63.000 | 1.220 |
High resolution limit [Å] | 1.160 | 1.160 |
Rmerge | 0.054 | 0.526 |
Rmeas | 0.057 | 0.694 |
Rpim | 0.016 | 0.447 |
Total number of observations | 854684 | 8008 |
Number of reflections | 90428 | 5111 |
<I/σ(I)> | 17.4 | 0.7 |
Completeness [%] | 84.1 | |
Redundancy | 9.5 | 1.6 |
CC(1/2) | 0.999 | 0.741 |
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 |