4F7L
Crystal structure of human CDK8/CYCC in complex with compound 2 (tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate)
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 | 2011-09-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99986 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.819, 71.242, 171.705 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.850 - 2.900 |
| R-factor | 0.2255 |
| Rwork | 0.224 |
| R-free | 0.26998 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rgf |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.283 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.850 | 3.090 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.081 | 0.432 |
| Number of reflections | 19174 | |
| Completeness [%] | 94.9 | 84.3 |
| Redundancy | 3.9 | 3.3 |
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 |
