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 |