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 |
