5BNJ
CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-05-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.787, 71.489, 172.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 86.270 - 2.640 |
R-factor | 0.2277 |
Rwork | 0.226 |
R-free | 0.27340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NONE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.082 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.2.0005) |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 86.270 | 2.890 |
High resolution limit [Å] | 2.640 | 2.640 |
Rmerge | 0.081 | 0.523 |
Number of reflections | 25877 | |
<I/σ(I)> | 14.1 | |
Completeness [%] | 97.8 | 98.8 |
Redundancy | 4.2 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.9 | 293 | 20% PEG3350, 0.2 M sodium formate, pH 6.9, |