4UDB
MR in complex with desisobutyrylciclesonide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-06 |
| Detector | ADSC CCD |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 75.919, 75.919, 116.996 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.790 - 2.360 |
| R-factor | 0.1837 |
| Rwork | 0.182 |
| R-free | 0.21810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2aa2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.360 | 2.360 |
| Rmerge | 0.130 | 1.300 |
| Number of reflections | 14723 | |
| <I/σ(I)> | 15.1 | 1.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.6 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 18% PEG4K, 0.14M LISO4, 85MM TRIS PH 8.5, 15% GLYCEROL |
