7TWT
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.7749 |
Spacegroup name | P 43 |
Unit cell lengths | 88.509, 88.509, 39.968 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.580 - 0.900 |
R-factor | 0.107 |
Rwork | 0.106 |
R-free | 0.12020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7kqo |
RMSD bond length | 0.010 |
RMSD bond angle | 1.220 |
Data reduction software | XDS (Feb 5, 2021) |
Data scaling software | XDS (Feb 5, 2021) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.580 | 0.933 |
High resolution limit [Å] | 0.900 | 0.900 |
Rmerge | 0.047 | 0.870 |
Number of reflections | 227571 | 22460 |
<I/σ(I)> | 17.44 | |
Completeness [%] | 99.8 | |
Redundancy | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 293 | 100 mM CHES pH 9.5, 28% PEG 3000 |