5S4F
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003
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 | 88.257, 88.257, 38.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.260 - 1.131 |
R-factor | 0.1757 |
Rwork | 0.174 |
R-free | 0.21280 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6woj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
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] | 88.250 | 88.250 | 1.120 |
High resolution limit [Å] | 1.100 | 6.020 | 1.100 |
Rmerge | 0.110 | 0.060 | 1.834 |
Rmeas | 0.120 | 0.066 | 2.166 |
Rpim | 0.048 | 0.026 | 1.131 |
Total number of observations | 678638 | 5520 | 20685 |
Number of reflections | 121650 | ||
<I/σ(I)> | 4.6 | 15.8 | 0.4 |
Completeness [%] | 99.9 | 100 | 99.3 |
Redundancy | 5.6 | 6.7 | 3.5 |
CC(1/2) | 0.996 | 0.995 | 0.339 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |