1PXP
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX9.6 |
Synchrotron site | SRS |
Beamline | PX9.6 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.87 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.337, 71.794, 71.414 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.600 - 2.300 |
R-factor | 0.23 |
Rwork | 0.230 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hcl |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | MOLREP |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.000 | 2.440 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.500 | 0.148 |
Number of reflections | 12686 | |
<I/σ(I)> | 4.9 | 4.9 |
Completeness [%] | 98.7 | 96.7 |
Redundancy | 3.4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | PEG 6000, NA-HEPES, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K |