7H0T
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013772-001
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 | 38.050, 33.232, 60.861 |
Unit cell angles | 90.00, 97.38, 90.00 |
Refinement procedure
Resolution | 20.120 - 1.660 |
R-factor | 0.247 |
Rwork | 0.244 |
R-free | 0.29330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.090 |
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] | 60.360 | 1.750 |
High resolution limit [Å] | 1.660 | 1.660 |
Rmerge | 0.164 | 2.267 |
Rmeas | 0.179 | 2.463 |
Rpim | 0.070 | 0.948 |
Total number of observations | 110816 | 15977 |
Number of reflections | 17048 | 2477 |
<I/σ(I)> | 6.7 | 1.1 |
Completeness [%] | 93.6 | |
Redundancy | 6.5 | 6.5 |
CC(1/2) | 0.994 | 0.379 |
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 |