5V56
2.9A XFEL structure of the multi-domain human smoothened receptor (with E194M mutation) in complex with TC114
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SLAC LCLS BEAMLINE CXI |
| Synchrotron site | SLAC LCLS |
| Beamline | CXI |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2016-06-04 |
| Detector | CS-PAD CXI-1 |
| Wavelength(s) | 1.3 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.590, 349.540, 61.760 |
| Unit cell angles | 90.00, 101.10, 90.00 |
Refinement procedure
| Resolution | 24.900 - 2.900 |
| R-factor | 0.219 |
| Rwork | 0.218 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c79 4qim 1i1o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.030 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.900 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.133 | 2.800 |
| Number of reflections | 37101 | |
| <I/σ(I)> | 5.4 | 0.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 366 | 64.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 100 mM Sodium citrate tribasic dihydrate pH 5.0, 36% (v/v) PEG400, 50-200 mM Ammonium nitrate |
