4DQM
Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2010-07-29 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.5619 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 54.120, 104.460, 113.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.460 - 2.750 |
| R-factor | 0.2157 |
| Rwork | 0.213 |
| R-free | 0.25940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.750 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.550 | 7.460 | 2.750 |
| Rmerge | 0.092 | 0.028 | 0.648 |
| Number of reflections | 17478 | ||
| <I/σ(I)> | 8.5 | ||
| Completeness [%] | 98.5 | 99.5 | 99.8 |
| Redundancy | 7.4 | 7 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2% v/v Tacsimate pH7.0, 5% 2-propanol, 0.1M imadazole , 8% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
