5RHQ
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z235449082
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 | 2018-09-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.720, 69.038, 57.246 |
| Unit cell angles | 90.00, 92.31, 90.00 |
Refinement procedure
| Resolution | 57.200 - 1.490 |
| R-factor | 0.1761 |
| Rwork | 0.174 |
| R-free | 0.21220 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6mh3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.784 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 57.220 | 57.220 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.051 | 0.016 | 0.712 |
| Rmeas | 0.061 | 0.019 | 0.922 |
| Rpim | 0.034 | 0.010 | 0.576 |
| Total number of observations | 201378 | 2611 | 10015 |
| Number of reflections | 65746 | ||
| <I/σ(I)> | 11.9 | 43.7 | 1 |
| Completeness [%] | 96.3 | 99.7 | 88.2 |
| Redundancy | 3.1 | 3.3 | 2.3 |
| CC(1/2) | 0.999 | 1.000 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 |
