7H0K
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011076-001
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 | 2023-08-06 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9212 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 38.019, 33.219, 61.489 |
Unit cell angles | 90.00, 98.37, 90.00 |
Refinement procedure
Resolution | 22.430 - 1.300 |
R-factor | 0.2342 |
Rwork | 0.232 |
R-free | 0.28230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.210 |
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] | 60.830 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.076 | 1.235 |
Rmeas | 0.083 | 1.530 |
Rpim | 0.033 | 0.876 |
Total number of observations | 205676 | 3292 |
Number of reflections | 35820 | 1158 |
<I/σ(I)> | 8.8 | 0.2 |
Completeness [%] | 94.8 | |
Redundancy | 5.7 | 2.8 |
CC(1/2) | 0.995 | 0.330 |
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 |