5S1C
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507
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 | 2020-07-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91257 |
Spacegroup name | P 43 |
Unit cell lengths | 88.360, 88.360, 39.153 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.360 - 1.174 |
R-factor | 0.1674 |
Rwork | 0.166 |
R-free | 0.20160 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | None |
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] | 88.350 | 88.350 | 1.140 |
High resolution limit [Å] | 1.120 | 6.140 | 1.120 |
Rmerge | 0.089 | 0.053 | 1.967 |
Rmeas | 0.097 | 0.058 | 2.290 |
Rpim | 0.039 | 0.024 | 1.132 |
Total number of observations | 652875 | 5192 | 20456 |
Number of reflections | 115016 | ||
<I/σ(I)> | 5.4 | 22 | 0.2 |
Completeness [%] | 99.0 | 99.9 | 95.9 |
Redundancy | 5.7 | 6.6 | 3.7 |
CC(1/2) | 0.997 | 0.987 | 0.365 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |