7H1B
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013839-001
This is a non-PDB format compatible entry.
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 | 2023-09-08 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.909, 33.310, 60.873 |
| Unit cell angles | 90.00, 97.21, 90.00 |
Refinement procedure
| Resolution | 33.890 - 1.470 |
| R-factor | 0.2148 |
| Rwork | 0.213 |
| R-free | 0.24680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.880 | 1.490 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.074 | 2.200 |
| Rmeas | 0.080 | 2.465 |
| Rpim | 0.031 | 1.095 |
| Total number of observations | 167969 | 6211 |
| Number of reflections | 26058 | 1265 |
| <I/σ(I)> | 10.3 | 0.3 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.4 | 4.9 |
| CC(1/2) | 0.997 | 0.396 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES (pH 6.50) and 30 % w/v PEG 4000 |
