7I2X
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- PanDDA analysis group deposition of ground-state model
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 | 2024-11-30 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 82.485, 116.856, 148.568 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 74.390 - 1.500 |
| R-factor | 0.1943 |
| Rwork | 0.193 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5k5m |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.576 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.380 | 74.380 | 1.530 |
| High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
| Rmerge | 0.085 | 0.038 | 3.120 |
| Number of reflections | 112833 | ||
| <I/σ(I)> | 13.2 | 76 | 0.3 |
| Completeness [%] | 100.0 | 100 | 99.3 |
| CC(1/2) | 1.000 | 1.000 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 350 mM Magnesium chloride, 10% PEG 4000, 100 mM MES, pH 6.5 |
