4AU8
Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-11 |
| Detector | ADSC CCD |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 83.271, 83.271, 191.766 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.940 - 1.900 |
| R-factor | 0.1974 |
| Rwork | 0.196 |
| R-free | 0.23430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | UNPUBLISHED CDK5 COMPLEX |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.950 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.080 | 0.440 |
| Number of reflections | 53688 | |
| <I/σ(I)> | 16.5 | 3.1 |
| Completeness [%] | 99.4 | 98.9 |
| Redundancy | 5.1 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | pH 5.4 |
