5S2F
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329
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 | 2020-05-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | P 43 |
| Unit cell lengths | 87.975, 87.975, 38.882 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.210 - 1.186 |
| R-factor | 0.1721 |
| Rwork | 0.170 |
| R-free | 0.21460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| 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] | 62.210 | 62.210 | 1.100 |
| High resolution limit [Å] | 1.080 | 5.910 | 1.080 |
| Rmerge | 0.116 | 0.048 | 2.026 |
| Rmeas | 0.127 | 0.053 | 2.441 |
| Rpim | 0.051 | 0.020 | 1.336 |
| Total number of observations | 677169 | 5909 | 18879 |
| Number of reflections | 127421 | ||
| <I/σ(I)> | 3.5 | 14.8 | 0.2 |
| Completeness [%] | 99.8 | 99.9 | 98.1 |
| Redundancy | 5.3 | 6.9 | 3.1 |
| CC(1/2) | 0.997 | 0.996 | 0.316 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
