5S1K
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873
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 | 2020-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91259 |
Spacegroup name | P 43 |
Unit cell lengths | 88.239, 88.239, 39.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.240 - 1.076 |
R-factor | 0.1722 |
Rwork | 0.171 |
R-free | 0.20530 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | None |
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] | 88.230 | 88.230 | 1.080 |
High resolution limit [Å] | 1.060 | 5.710 | 1.060 |
Rmerge | 0.092 | 0.055 | 2.295 |
Rmeas | 0.101 | 0.059 | 2.804 |
Rpim | 0.041 | 0.023 | 1.576 |
Total number of observations | 716613 | 6468 | 15989 |
Number of reflections | 131863 | ||
<I/σ(I)> | 5.7 | 20.6 | 0.3 |
Completeness [%] | 96.6 | 99.8 | 83.6 |
Redundancy | 5.4 | 6.8 | 2.8 |
CC(1/2) | 0.997 | 0.994 | 0.305 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |