5HBE
CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one
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 | 2012-07-01 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.007, 71.115, 173.152 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 86.580 - 2.380 |
| R-factor | 0.2296 |
| Rwork | 0.229 |
| R-free | 0.25550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.155 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.580 | 2.630 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.060 | 0.516 |
| Rmeas | 0.068 | 0.018 |
| Total number of observations | 165126 | |
| Number of reflections | 35972 | 148 |
| <I/σ(I)> | 18.73 | 3.36 |
| Completeness [%] | 99.2 | 99.6 |
| Redundancy | 4.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | RESERVOIR SOLUTION : pH 6.90 |
