5I5Z
CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide
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 | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.749, 71.282, 171.953 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 85.980 - 2.600 |
R-factor | 0.23873 |
Rwork | 0.237 |
R-free | 0.27423 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4f6s |
RMSD bond length | 0.010 |
RMSD bond angle | 1.224 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 85.980 | 2.850 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.080 | 0.503 |
Number of reflections | 27530 | |
<I/σ(I)> | 17.7 | |
Completeness [%] | 97.2 | 97.2 |
Redundancy | 4.1 | 3.9 |
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 |