4JKV
Structure of the human smoothened 7TM receptor in complex with an antitumor agent
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0330 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.444, 98.177, 84.293 |
| Unit cell angles | 90.00, 103.27, 90.00 |
Refinement procedure
| Resolution | 42.120 - 2.450 |
| R-factor | 0.2013 |
| Rwork | 0.200 |
| R-free | 0.23140 |
| Structure solution method | SIRAS |
| Starting model (for MR) | Experimental Phasing by using Ta6Br12 soak |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.970 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AutoSol |
| Refinement software | BUSTER (2.10.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.111 | 0.940 |
| Number of reflections | 43797 | |
| <I/σ(I)> | 17 | 1.7 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 5.5 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Lipidic Cubic Phase (LCP) | 7.8 | 293 | 100 mM HEPES, pH 7.8, 70 mM ammonium fluoride, 32% (v/v) PEG400, 4% 8% (v/v) P400, Lipidic Cubic Phase (LCP), temperature 293K |
