8SH6
Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant (P43 crystal form)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 43 |
| Unit cell lengths | 88.720, 88.720, 39.735 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.680 - 0.900 |
| R-factor | 0.1124 |
| Rwork | 0.112 |
| R-free | 0.12570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.902 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | XDS (Jan 10, 2022) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (dev_4788) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.680 | 0.910 |
| High resolution limit [Å] | 0.900 | 0.900 |
| Number of reflections | 227591 | 7428 |
| <I/σ(I)> | 22.45 | 1.91 |
| Completeness [%] | 99.9 | 98.72 |
| Redundancy | 6.6 | 5.6 |
| CC(1/2) | 1.000 | 0.753 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 292 | 100 mM CHES pH 9.5, 29% PEG 3000 |
