8AZN
Structure of SARS-CoV-2 NSP3 macrodomain in complex with alpha-1-O-Me-ADPR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 113.129, 113.129, 41.949 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.560 - 1.600 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.17420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wen |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.001 |
| Data reduction software | XDS (VERSION Jan 10, 2022) |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.560 | 1.657 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 40902 | 4064 |
| <I/σ(I)> | 17.88 | 4.19 |
| Completeness [%] | 100.0 | |
| Redundancy | 20.1 | |
| CC(1/2) | 0.999 | 0.946 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 291 | 1.8 M K2HPO4/NaH2PO4 |
