6VG5
DengueV-2 Capsid ST148 inhibitor Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-10 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.07812 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 40.400, 25.500, 68.500 |
| Unit cell angles | 90.00, 92.55, 90.00 |
Refinement procedure
| Resolution | 40.390 - 1.500 |
| R-factor | 0.1478 |
| Rwork | 0.145 |
| R-free | 0.19370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sfk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.629 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
| Rmerge | 0.094 | 0.041 | 0.829 |
| Rmeas | 0.103 | 0.046 | 0.910 |
| Rpim | 0.042 | 0.020 | 0.369 |
| Total number of observations | 129277 | ||
| Number of reflections | 21285 | 1187 | 815 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 93.4 | 97.4 | 75.9 |
| Redundancy | 6.1 | 5.8 | 5.8 |
| CC(1/2) | 0.996 | 0.695 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 3.0 M NaNO3, 100 mM HEPES pH 6.8, 5% glycerol |
