5RHW
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z31222641
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 | 53.450, 68.610, 56.960 |
| Unit cell angles | 90.00, 92.58, 90.00 |
Refinement procedure
| Resolution | 56.900 - 1.620 |
| R-factor | 0.1684 |
| Rwork | 0.166 |
| R-free | 0.21040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6mh3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.690 |
| 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] | 56.900 | 56.900 | 1.660 |
| High resolution limit [Å] | 1.620 | 7.240 | 1.620 |
| Rmerge | 0.068 | 0.018 | 0.891 |
| Rmeas | 0.081 | 0.022 | 1.115 |
| Rpim | 0.044 | 0.012 | 0.663 |
| Total number of observations | 165120 | 1960 | 10039 |
| Number of reflections | 52068 | ||
| <I/σ(I)> | 11 | 40 | 1.1 |
| Completeness [%] | 99.6 | 98.6 | 99.6 |
| Redundancy | 3.2 | 3.2 | 2.6 |
| CC(1/2) | 0.998 | 0.999 | 0.397 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 |
