5S1Q
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-17035
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 | 2020-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | P 43 |
Unit cell lengths | 88.220, 88.220, 39.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.220 - 1.127 |
R-factor | 0.1761 |
Rwork | 0.174 |
R-free | 0.20990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | None |
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] | 88.220 | 88.220 | 1.130 |
High resolution limit [Å] | 1.110 | 5.980 | 1.110 |
Rmerge | 0.099 | 0.060 | 1.643 |
Rmeas | 0.108 | 0.065 | 1.933 |
Rpim | 0.043 | 0.026 | 0.999 |
Total number of observations | 661614 | 5630 | 21229 |
Number of reflections | 118751 | ||
<I/σ(I)> | 5.5 | 18 | 0.5 |
Completeness [%] | 99.9 | 100 | 99.2 |
Redundancy | 5.6 | 6.7 | 3.5 |
CC(1/2) | 0.996 | 0.993 | 0.431 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |