9TDQ
Crystal structure of CHIKV nsp3 macrodomain with MDOLL-0273
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-04-16 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.953731 |
| Spacegroup name | P 31 |
| Unit cell lengths | 86.900, 86.900, 84.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.488 - 1.650 |
| Rwork | 0.144 |
| R-free | 0.18780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.277 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.056 | 0.990 |
| Rmeas | 0.059 | 1.050 |
| Number of reflections | 86300 | 6448 |
| <I/σ(I)> | 21.13 | 2.16 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 10.6 | 10.56 |
| CC(1/2) | 1.000 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 100 mM Tris, pH 8.0; 15 %w/v Polyvinylpyrrolidone K15; 25 %w/v Polyethylene glycol monomethyl ether 5,000 |
