5L7I
Structure of human Smoothened in complex with Vismodegib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 1 |
Unit cell lengths | 52.820, 71.290, 107.020 |
Unit cell angles | 91.53, 98.20, 105.92 |
Refinement procedure
Resolution | 59.320 - 3.300 |
R-factor | 0.2454 |
Rwork | 0.245 |
R-free | 0.25670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qim |
RMSD bond length | 0.008 |
RMSD bond angle | 0.870 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.000 | 3.390 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.152 | |
Number of reflections | 21097 | |
<I/σ(I)> | 3.7 | 0.6 |
Completeness [%] | 94.7 | 85.8 |
Redundancy | 1.8 | 1.7 |
CC(1/2) | 0.953 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 4 | 293 | 0.09 M sodium acetate pH4, 0.09 M sodium malonate, 27% (v/v) PEG500 DME, 0.1 M sodium acetate, 0.5 mM zinc chloride, 0.1 M ammonium fluoride. |