15EB
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004266
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.77488 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.796, 88.796, 39.442 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.710 - 0.950 |
| R-factor | 0.1355 |
| Rwork | 0.135 |
| R-free | 0.14600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.727 |
| Data reduction software | XDS (Jan 19, 2025 BUILT=20250430) |
| Data scaling software | Aimless (0.8.2) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.400 | 44.400 | 0.970 |
| High resolution limit [Å] | 0.950 | 5.200 | 0.950 |
| Rmerge | 0.056 | 0.047 | 0.909 |
| Rmeas | 0.061 | 0.051 | 0.998 |
| Rpim | 0.023 | 0.020 | 0.405 |
| Total number of observations | 1297888 | 8506 | 51983 |
| Number of reflections | 191943 | 1266 | 8856 |
| <I/σ(I)> | 15.8 | 40 | 1.6 |
| Completeness [%] | 99.3 | 99.4 | 92.9 |
| Redundancy | 6.8 | 6.7 | 5.9 |
| CC(1/2) | 0.998 | 0.992 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 292 | 100 mM CHES, 28% PEG 3000 |
