8C1A
SARS-CoV-2 NSP3 macrodomain in complex with aztreonam
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.475, 88.475, 39.139 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.639 - 1.900 |
| Rwork | 0.171 |
| R-free | 0.21410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7kqp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.623 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.639 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 249288 | 1085 |
| <I/σ(I)> | 62.9 | |
| Completeness [%] | 95.2 | |
| Redundancy | 10.8 | |
| CC(1/2) | 1.000 | 0.983 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM CHES pH 9.5, 30% PEG3000 |
