5S3R
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014
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 | 88.265, 88.265, 39.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.270 - 1.038 |
R-factor | 0.1716 |
Rwork | 0.170 |
R-free | 0.20140 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6woj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
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] | 88.260 | 88.260 | 1.040 |
High resolution limit [Å] | 1.020 | 5.590 | 1.020 |
Rmerge | 0.085 | 0.071 | 1.608 |
Rmeas | 0.093 | 0.077 | 2.242 |
Rpim | 0.037 | 0.030 | 1.558 |
Total number of observations | 768884 | 6704 | 8631 |
Number of reflections | 149746 | ||
<I/σ(I)> | 6.6 | 22.5 | 0.3 |
Completeness [%] | 97.7 | 99.8 | 79.4 |
Redundancy | 5.1 | 6.6 | 1.4 |
CC(1/2) | 0.996 | 0.993 | 0.249 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |