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 |