5S39
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770
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 | 88.261, 88.261, 39.028 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.260 - 1.164 |
R-factor | 0.1741 |
Rwork | 0.172 |
R-free | 0.20620 |
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] | 88.250 | 88.250 | 1.090 |
High resolution limit [Å] | 1.070 | 5.860 | 1.070 |
Rmerge | 0.103 | 0.062 | 2.100 |
Rmeas | 0.112 | 0.068 | 2.557 |
Rpim | 0.045 | 0.027 | 1.433 |
Total number of observations | 712352 | 5879 | 18439 |
Number of reflections | 132277 | ||
<I/σ(I)> | 4.6 | 16.6 | 0.2 |
Completeness [%] | 99.7 | 99.9 | 96.7 |
Redundancy | 5.4 | 6.6 | 2.9 |
CC(1/2) | 0.996 | 0.990 | 0.331 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |