5S2G
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z321318226
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 | 2020-05-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | P 43 |
Unit cell lengths | 88.380, 88.380, 38.930 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.190 - 1.190 |
R-factor | 0.1746 |
Rwork | 0.172 |
R-free | 0.21220 |
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] | 44.190 | 44.190 | 1.210 |
High resolution limit [Å] | 1.190 | 6.520 | 1.190 |
Rmerge | 0.153 | 0.079 | 2.637 |
Rmeas | 0.167 | 0.085 | 2.946 |
Rpim | 0.065 | 0.032 | 1.305 |
Total number of observations | 609311 | 4349 | 24104 |
Number of reflections | 96634 | ||
<I/σ(I)> | 4.5 | 16 | 0.4 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 6.3 | 6.7 | 5.1 |
CC(1/2) | 0.994 | 0.988 | 0.377 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |