5ICP
CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.390, 70.391, 168.739 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.390 - 2.180 |
| R-factor | 0.18459 |
| Rwork | 0.184 |
| R-free | 0.21571 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4f6s |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.124 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.390 | 2.430 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.089 | 0.554 |
| Number of reflections | 44584 | |
| <I/σ(I)> | 16.02 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.2 | 8.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | 20% PEG3350, 0.2 M sodium formate, pH 6.9 |
