7G9T
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z18618496
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 | 2022-11-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.065, 69.655, 57.550 |
| Unit cell angles | 90.00, 92.59, 90.00 |
Refinement procedure
| Resolution | 24.910 - 1.904 |
| R-factor | 0.2068 |
| Rwork | 0.204 |
| R-free | 0.25770 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rhy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (17-FEB-2023)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.880 | 34.880 | 1.950 |
| High resolution limit [Å] | 1.900 | 8.930 | 1.900 |
| Rmerge | 0.249 | 0.073 | 2.969 |
| Rmeas | 0.270 | 0.082 | 3.198 |
| Rpim | 0.102 | 0.036 | 1.179 |
| Total number of observations | 230360 | 1958 | 13523 |
| Number of reflections | 32863 | 339 | 1857 |
| <I/σ(I)> | 6.2 | 40.8 | 0.4 |
| Completeness [%] | 98.2 | 98.6 | 83.4 |
| Redundancy | 7 | 5.8 | 7.3 |
| CC(1/2) | 0.987 | 0.988 | 0.312 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350 |
