7GA1
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0128
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 | 2022-12-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.115, 70.072, 57.228 |
| Unit cell angles | 90.00, 92.52, 90.00 |
Refinement procedure
| Resolution | 57.170 - 2.093 |
| R-factor | 0.2061 |
| Rwork | 0.204 |
| R-free | 0.25030 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rhy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| 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] | 70.120 | 70.120 | 2.150 |
| High resolution limit [Å] | 2.090 | 8.880 | 2.090 |
| Rmerge | 0.165 | 0.053 | 2.187 |
| Rmeas | 0.179 | 0.058 | 2.366 |
| Rpim | 0.068 | 0.024 | 0.895 |
| Total number of observations | 171341 | 2072 | 12058 |
| Number of reflections | 25007 | 353 | 1739 |
| <I/σ(I)> | 8 | 36.4 | 0.6 |
| Completeness [%] | 98.6 | 99.8 | 83.1 |
| Redundancy | 6.9 | 5.9 | 6.9 |
| CC(1/2) | 0.994 | 0.997 | 0.219 |
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 |
