5HNB
CDK8-CYCC IN COMPLEX WITH [6-Hydroxy-3-(3-methyl-benzyl)-1H-indazol-5-yl]-((S)-3-hydroxy-pyrrolidin-1-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 PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.232, 71.439, 171.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.500 - 2.350 |
| R-factor | 0.2183 |
| Rwork | 0.217 |
| R-free | 0.25243 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4f6s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.500 | 2.600 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.104 | 0.544 |
| Number of reflections | 37088 | |
| <I/σ(I)> | 15.1 | |
| Completeness [%] | 99.7 | 99.2 |
| Redundancy | 7.7 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG3350, 0.2M lithium chloride |
