1PXL
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-amine
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 |
Collection date | 2002-12-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.87 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.709, 71.575, 70.429 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.470 - 2.500 |
R-factor | 0.204 |
Rwork | 0.204 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hcl |
RMSD bond length | 0.007 |
RMSD bond angle | 22.600 * |
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] | 16.500 | 2.660 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.057 | 0.266 |
Total number of observations | 32921 * | |
Number of reflections | 9556 * | |
<I/σ(I)> | 9.8 | 2.6 |
Completeness [%] | 99.2 | 99.2 |
Redundancy | 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 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 7-8 (mg/ml) | |
2 | 1 | reservoir | PEG6000 | 15 (%) | |
3 | 1 | reservoir | sodium HEPES | 100 (mM) | pH7.8-8.2 |