5S3G
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096
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 | 88.321, 88.321, 39.013 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.320 - 1.140 |
R-factor | 0.1625 |
Rwork | 0.161 |
R-free | 0.19670 |
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] | 88.350 | 88.350 | 1.120 |
High resolution limit [Å] | 1.100 | 5.930 | 1.100 |
Rmerge | 0.090 | 0.054 | 1.921 |
Rmeas | 0.098 | 0.059 | 2.212 |
Rpim | 0.039 | 0.023 | 1.070 |
Total number of observations | 680727 | 5857 | 21632 |
Number of reflections | 115294 | ||
<I/σ(I)> | 6.2 | 21 | 0.4 |
Completeness [%] | 94.2 | 99.4 | 83.5 |
Redundancy | 5.9 | 6.9 | 4.1 |
CC(1/2) | 0.996 | 0.973 | 0.346 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |