4F70
Crystal structure of human CDK8/CYCC in complex with compound 4 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea)
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 | 2011-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.487, 71.847, 171.042 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.520 - 3.000 |
| R-factor | 0.20381 |
| Rwork | 0.203 |
| R-free | 0.23852 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rgf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.088 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.520 | 3.240 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.114 | 0.511 |
| Number of reflections | 18292 | |
| <I/σ(I)> | 6.2 | 1.5 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 8 | 8.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293.15 | 20% PEG3350, 0.2 M sodium formate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |
