1KE7
CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1998-02-20 |
Detector | RIGAKU RAXIS II |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.760, 73.780, 54.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.000 - 2.000 |
R-factor | 0.191 * |
Rwork | 0.191 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hck |
RMSD bond length | 0.009 |
RMSD bond angle | 1.300 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 500.000 * | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.042 | 0.220 |
Total number of observations | 104211 * | |
Number of reflections | 19360 | |
<I/σ(I)> | 3.5 | |
Completeness [%] | 95.6 | 90.8 |
Redundancy | 5 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 20 * | Shewchuk L., (2000) J. Med. Chem., 43, 133. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 10 (mg/ml) | |
2 | 1 | drop | HEPES | 20 (mM) | |
3 | 1 | drop | EDTA | 1 (mM) | |
4 | 1 | reservoir | PEG3340 | 10 (%) |