5S40
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824
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 | 2020-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | P 43 |
Unit cell lengths | 88.226, 88.226, 39.181 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.230 - 1.187 |
R-factor | 0.1687 |
Rwork | 0.167 |
R-free | 0.20430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6woj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 88.320 | 88.320 | 1.200 |
High resolution limit [Å] | 1.180 | 6.360 | 1.180 |
Rmerge | 0.145 | 0.049 | 3.106 |
Rmeas | 0.159 | 0.053 | 3.519 |
Rpim | 0.064 | 0.020 | 1.616 |
Total number of observations | 575299 | 4831 | 22246 |
Number of reflections | 98769 | ||
<I/σ(I)> | 3.3 | 12.6 | 0.2 |
Completeness [%] | 99.4 | 100 | 98.7 |
Redundancy | 5.8 | 6.9 | 4.5 |
CC(1/2) | 0.995 | 0.993 | 0.364 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |