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. |
