7H0P
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008445-001
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 | 2023-08-08 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.720, 33.405, 60.759 |
Unit cell angles | 90.00, 96.39, 90.00 |
Refinement procedure
Resolution | 60.380 - 1.310 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.23960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.110 |
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] | 60.420 | 1.330 |
High resolution limit [Å] | 1.310 | 1.310 |
Rmerge | 0.068 | 1.450 |
Rmeas | 0.074 | 1.819 |
Rpim | 0.029 | 1.068 |
Total number of observations | 202568 | 3788 |
Number of reflections | 35546 | 1374 |
<I/σ(I)> | 9.4 | 0.2 |
Completeness [%] | 97.4 | |
Redundancy | 5.7 | 2.8 |
CC(1/2) | 0.997 | 0.321 |
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 |