7GA2
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0008
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 | 53.985, 70.044, 57.789 |
| Unit cell angles | 90.00, 92.36, 90.00 |
Refinement procedure
| Resolution | 19.340 - 2.034 |
| R-factor | 0.2141 |
| Rwork | 0.211 |
| R-free | 0.27630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rhy |
| RMSD bond length | 0.008 |
| 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] | 70.020 | 70.020 | 2.100 |
| High resolution limit [Å] | 2.040 | 8.900 | 2.040 |
| Rmerge | 0.225 | 0.078 | 1.699 |
| Rmeas | 0.243 | 0.086 | 1.840 |
| Rpim | 0.093 | 0.036 | 0.698 |
| Total number of observations | 189622 | 2149 | 13506 |
| Number of reflections | 27458 | 358 | 1912 |
| <I/σ(I)> | 5.2 | 29.5 | 0.7 |
| Completeness [%] | 99.2 | 99.8 | 89.2 |
| Redundancy | 6.9 | 6 | 7.1 |
| CC(1/2) | 0.983 | 0.982 | 0.185 |
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 |
