5S2X
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1139246057
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 | 2020-05-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.187, 88.187, 39.126 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.190 - 1.060 |
| R-factor | 0.1648 |
| Rwork | 0.163 |
| R-free | 0.19250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| 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] | 88.170 | 88.170 | 1.080 |
| High resolution limit [Å] | 1.060 | 5.800 | 1.060 |
| Rmerge | 0.082 | 0.066 | 1.730 |
| Rmeas | 0.090 | 0.072 | 2.153 |
| Rpim | 0.036 | 0.028 | 1.256 |
| Total number of observations | 744739 | 6167 | 16569 |
| Number of reflections | 136070 | ||
| <I/σ(I)> | 6.9 | 30.4 | 0.3 |
| Completeness [%] | 99.7 | 100 | 93.5 |
| Redundancy | 5.5 | 6.7 | 2.7 |
| CC(1/2) | 0.997 | 0.993 | 0.298 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
