7GYY
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000006-001
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-09 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 43 |
Unit cell lengths | 88.703, 88.703, 39.491 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.670 - 1.200 |
R-factor | 0.2131 |
Rwork | 0.211 |
R-free | 0.25210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.180 |
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] | 39.650 | 1.230 |
High resolution limit [Å] | 1.170 | 1.170 |
Rmerge | 0.104 | 1.895 |
Rmeas | 0.108 | 2.054 |
Rpim | 0.031 | 0.766 |
Total number of observations | 1214495 | 92952 |
Number of reflections | 102480 | 13795 |
<I/σ(I)> | 9.3 | 0.8 |
Completeness [%] | 98.8 | |
Redundancy | 11.9 | 6.7 |
CC(1/2) | 0.998 | 0.567 |
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 |