1PXI
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX14.1 |
Synchrotron site | SRS |
Beamline | PX14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-09-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.488 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.499, 71.404, 72.356 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.890 - 1.950 |
R-factor | 0.203 |
Rwork | 0.203 |
R-free | 0.25100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hcl |
RMSD bond length | 0.005 |
RMSD bond angle | 22.400 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.078 | 0.244 |
Total number of observations | 253672 * | |
Number of reflections | 20770 | |
<I/σ(I)> | 17.9 | 6.61 |
Completeness [%] | 98.8 | 100 |
Redundancy | 12.05 |
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 |