5S3B
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151
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 | 88.130, 88.130, 39.059 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.130 - 1.091 |
R-factor | 0.1632 |
Rwork | 0.162 |
R-free | 0.19330 |
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] | 88.130 | 88.130 | 1.060 |
High resolution limit [Å] | 1.040 | 5.700 | 1.040 |
Rmerge | 0.084 | 0.051 | 2.021 |
Rmeas | 0.092 | 0.055 | 2.532 |
Rpim | 0.037 | 0.022 | 1.486 |
Total number of observations | 728857 | 6465 | 10969 |
Number of reflections | 139213 | ||
<I/σ(I)> | 5.5 | 21 | 0.2 |
Completeness [%] | 96.6 | 99.9 | 66.8 |
Redundancy | 5.2 | 6.8 | 2.3 |
CC(1/2) | 0.997 | 0.994 | 0.442 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |