7H0C
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012349-001
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 | 2023-07-07 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 38.167, 32.962, 120.909 |
Unit cell angles | 90.00, 94.35, 90.00 |
Refinement procedure
Resolution | 20.720 - 1.429 |
R-factor | 0.1857 |
Rwork | 0.184 |
R-free | 0.21210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.070 |
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] | 60.180 | 1.450 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.160 | 2.194 |
Rmeas | 0.175 | 2.480 |
Rpim | 0.068 | 1.135 |
Total number of observations | 353807 | 12299 |
Number of reflections | 55550 | 2625 |
<I/σ(I)> | 8.1 | 0.5 |
Completeness [%] | 99.0 | |
Redundancy | 6.4 | 4.7 |
CC(1/2) | 0.994 | 0.294 |
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 |