5S3J
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1324853681
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 | 88.063, 88.063, 39.245 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.060 - 1.087 |
R-factor | 0.1659 |
Rwork | 0.164 |
R-free | 0.19670 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6woj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
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] | 88.070 | 88.070 | 1.030 |
High resolution limit [Å] | 1.010 | 5.530 | 1.010 |
Rmerge | 0.089 | 0.047 | 1.575 |
Rmeas | 0.098 | 0.051 | 2.190 |
Rpim | 0.040 | 0.020 | 1.517 |
Total number of observations | 749580 | 7006 | 6825 |
Number of reflections | 151130 | ||
<I/σ(I)> | 4.5 | 19.8 | 0.1 |
Completeness [%] | 95.9 | 99.8 | 62.6 |
Redundancy | 5 | 6.7 | 1.4 |
CC(1/2) | 0.998 | 0.997 | 0.306 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |