5S27
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1262398530
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 | 2020-07-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | P 43 |
Unit cell lengths | 88.377, 88.377, 39.082 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.380 - 1.126 |
R-factor | 0.1812 |
Rwork | 0.179 |
R-free | 0.21660 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | None |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
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] | 88.400 | 88.400 | 1.070 |
High resolution limit [Å] | 1.050 | 5.750 | 1.050 |
Rmerge | 0.116 | 0.056 | 2.485 |
Rmeas | 0.128 | 0.062 | 3.144 |
Rpim | 0.052 | 0.024 | 1.883 |
Total number of observations | 712960 | 6306 | 12308 |
Number of reflections | 138910 | ||
<I/σ(I)> | 3.6 | 13.3 | 0.1 |
Completeness [%] | 98.5 | 100 | 82.2 |
Redundancy | 5.1 | 6.7 | 2.2 |
CC(1/2) | 0.997 | 0.993 | 0.246 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |