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 (%) |
