5IDN
CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-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 | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.460, 73.467, 168.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.010 - 2.260 |
| R-factor | 0.22102 |
| Rwork | 0.220 |
| R-free | 0.25299 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4f6s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.010 | 2.510 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 0.065 | 0.504 |
| Number of reflections | 40902 | |
| <I/σ(I)> | 14.9 | |
| Completeness [%] | 98.2 | 97.8 |
| Redundancy | 3.7 | 3.7 |
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 |
