7G9M
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z44584886
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 | 2022-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.781, 69.719, 57.539 |
| Unit cell angles | 90.00, 92.28, 90.00 |
Refinement procedure
| Resolution | 22.180 - 1.541 |
| R-factor | 0.2019 |
| Rwork | 0.200 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rhy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| 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] | 57.550 | 57.550 | 1.570 |
| High resolution limit [Å] | 1.540 | 8.440 | 1.540 |
| Rmerge | 0.116 | 0.082 | 1.718 |
| Rmeas | 0.125 | 0.091 | 1.902 |
| Rpim | 0.048 | 0.039 | 0.804 |
| Total number of observations | 423732 | 2345 | 16455 |
| Number of reflections | 62687 | 415 | 2991 |
| <I/σ(I)> | 8 | 39.6 | 0.5 |
| Completeness [%] | 99.9 | 99.9 | 97.7 |
| Redundancy | 6.8 | 5.7 | 5.5 |
| CC(1/2) | 0.997 | 0.995 | 0.265 |
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 |
