5IDP
CDK8-CYCC IN COMPLEX WITH (3-Amino-1H-indazol-5-yl)-[(S)-2-(4-fluoro-phenyl)-piperidin-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 | 2014-05-15 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.113, 71.093, 172.335 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 86.170 - 2.650 |
| R-factor | 0.23238 |
| Rwork | 0.231 |
| R-free | 0.27232 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4f6s |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.173 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.170 | 2.900 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.103 | 0.501 |
| Number of reflections | 24882 | |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 95.2 | 95.7 |
| Redundancy | 3.2 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | 20% PEG 3350, 0.2 M sodium formate, pH 6.9 |
