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 |