5S3S
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0103
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 | 88.201, 88.201, 39.271 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.100 - 1.039 |
| R-factor | 0.1798 |
| Rwork | 0.178 |
| R-free | 0.20860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6woj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.100 | 44.100 | 1.090 |
| High resolution limit [Å] | 1.040 | 3.280 | 1.040 |
| Rmerge | 0.061 | 0.046 | 1.372 |
| Rmeas | 0.067 | 0.051 | 1.661 |
| Rpim | 0.027 | 0.020 | 0.912 |
| Total number of observations | 748276 | 29434 | 56184 |
| Number of reflections | 137284 | ||
| <I/σ(I)> | 9.9 | 37.7 | 0.7 |
| Completeness [%] | 94.3 | 94.7 | 92.3 |
| Redundancy | 5.5 | 6.5 | 2.9 |
| CC(1/2) | 0.998 | 0.997 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 0.1 | 293.15 | 30% PEG 3K |
