5S3F
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103
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 | 88.200, 88.200, 39.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.100 - 1.160 |
R-factor | 0.1667 |
Rwork | 0.165 |
R-free | 0.19430 |
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] | 44.100 | 44.100 | 1.190 |
High resolution limit [Å] | 1.160 | 5.190 | 1.160 |
Rmerge | 0.176 | 0.089 | 2.780 |
Rmeas | 0.192 | 0.096 | 3.141 |
Rpim | 0.075 | 0.036 | 1.432 |
Total number of observations | 639122 | 8261 | 35674 |
Number of reflections | 103709 | ||
<I/σ(I)> | 4.2 | 12.2 | 0.4 |
Completeness [%] | 99.5 | 99.8 | 97.6 |
Redundancy | 6.2 | 6.6 | 4.7 |
CC(1/2) | 0.993 | 0.993 | 0.341 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |