6WOJ
Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-04-18 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.715, 83.165, 84.237 |
Unit cell angles | 90.00, 94.37, 90.00 |
Refinement procedure
Resolution | 42.000 - 2.200 |
R-factor | 0.2019 |
Rwork | 0.199 |
R-free | 0.25190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6w02 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (dev_3846) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.410 | 48.410 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.130 | 0.028 | 0.670 |
Total number of observations | 144767 | 2061 | 12584 |
Number of reflections | 41586 | 614 | 3600 |
<I/σ(I)> | 7.3 | 22.6 | 1.9 |
Completeness [%] | 99.4 | 97.2 | 99.7 |
Redundancy | 3.5 | 3.4 | 3.5 |
CC(1/2) | 0.994 | 0.998 | 0.849 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 291 | 1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256 |