5CUQ
Identification and characterization of novel broad spectrum inhibitors of the flavivirus methyltransferase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-24 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.08754 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.337, 99.299, 57.849 |
| Unit cell angles | 90.00, 99.20, 90.00 |
Refinement procedure
| Resolution | 39.380 - 1.696 |
| R-factor | 0.1957 |
| Rwork | 0.195 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r05 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.897 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 39.380 |
| High resolution limit [Å] | 1.696 |
| Rmerge | 0.065 |
| Number of reflections | 58087 |
| <I/σ(I)> | 16.9 |
| Completeness [%] | 99.9 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 5.6 | 298 | 50 mM sodium citrate, pH 5.6, 24-30% PEG 4,000, 5% saturated ammonium sulfate, 10% glycerol, 0-20% DMSO, and 5 mM DTT |
