5ICP
CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-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 | 2013-12-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.390, 70.391, 168.739 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 84.390 - 2.180 |
R-factor | 0.18459 |
Rwork | 0.184 |
R-free | 0.21571 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4f6s |
RMSD bond length | 0.008 |
RMSD bond angle | 1.124 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.390 | 2.430 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.089 | 0.554 |
Number of reflections | 44584 | |
<I/σ(I)> | 16.02 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 8.2 | 8.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | 20% PEG3350, 0.2 M sodium formate, pH 6.9 |