4N4W
Structure of the human smoothened receptor in complex with SANT-1.
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 | C 2 2 21 |
| Unit cell lengths | 84.640, 110.880, 145.210 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.350 - 2.800 |
| R-factor | 0.2066 |
| Rwork | 0.204 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jkv |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.120 | 0.641 |
| Number of reflections | 16010 | |
| <I/σ(I)> | 11.8 | 1.4 |
| Completeness [%] | 94.5 | 92.3 |
| Redundancy | 4.2 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Lipidic Cubic Phase (LCP) | 6.9 | 293 | NH4F 150mM, HEPES PH 6.9 100mM, PEG 400 27%, Jeffamine 2.5%, Lipidic Cubic Phase (LCP), temperature 293K |
