7G9L
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404
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 | 2022-11-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.789, 69.402, 57.242 |
| Unit cell angles | 90.00, 92.17, 90.00 |
Refinement procedure
| Resolution | 57.200 - 1.541 |
| R-factor | 0.1941 |
| Rwork | 0.193 |
| R-free | 0.22370 |
| 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] | 69.390 | 69.390 | 1.570 |
| High resolution limit [Å] | 1.540 | 8.300 | 1.540 |
| Rmerge | 0.112 | 0.047 | 2.033 |
| Rmeas | 0.122 | 0.052 | 2.248 |
| Rpim | 0.046 | 0.022 | 0.946 |
| Total number of observations | 418700 | 2603 | 16604 |
| Number of reflections | 61959 | 432 | 3013 |
| <I/σ(I)> | 8.2 | 49.4 | 0.4 |
| Completeness [%] | 99.8 | 99.9 | 96.3 |
| Redundancy | 6.8 | 6 | 5.5 |
| CC(1/2) | 0.997 | 0.989 | 0.372 |
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 |
