5S41
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023825
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 | 88.290, 88.290, 39.152 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.290 - 1.186 |
R-factor | 0.1696 |
Rwork | 0.167 |
R-free | 0.21260 |
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] | 88.240 | 88.240 | 1.200 |
High resolution limit [Å] | 1.180 | 6.460 | 1.180 |
Rmerge | 0.163 | 0.068 | 3.495 |
Rmeas | 0.178 | 0.073 | 3.947 |
Rpim | 0.071 | 0.028 | 1.807 |
Total number of observations | 587486 | 4457 | 21857 |
Number of reflections | 99449 | ||
<I/σ(I)> | 3.7 | 12.2 | 0.4 |
Completeness [%] | 99.9 | 100 | 98.3 |
Redundancy | 5.9 | 6.7 | 4.6 |
CC(1/2) | 0.994 | 0.997 | 0.375 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |