7G9K
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1262246195
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 | 53.784, 69.585, 57.546 |
| Unit cell angles | 90.00, 92.34, 90.00 |
Refinement procedure
| Resolution | 22.660 - 1.551 |
| R-factor | 0.2027 |
| Rwork | 0.201 |
| R-free | 0.23890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rhy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.940 |
| 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] | 57.470 | 57.470 | 1.580 |
| High resolution limit [Å] | 1.550 | 8.500 | 1.550 |
| Rmerge | 0.134 | 0.077 | 2.160 |
| Rmeas | 0.145 | 0.085 | 2.385 |
| Rpim | 0.055 | 0.035 | 0.996 |
| Total number of observations | 416028 | 2449 | 16215 |
| Number of reflections | 61217 | 407 | 2880 |
| <I/σ(I)> | 5.9 | 37 | 0.3 |
| Completeness [%] | 99.7 | 99.9 | 94.8 |
| Redundancy | 6.8 | 6 | 5.6 |
| CC(1/2) | 0.994 | 0.970 | 0.274 |
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 |
