4B6L
Discovery of Oral Polo-Like Kinase (PLK) Inhibitors with Enhanced Selectivity Profile using Residue Targeted Drug Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.5 |
| Synchrotron site | SRS |
| Beamline | PX9.5 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 144.140, 56.370, 45.320 |
| Unit cell angles | 90.00, 96.83, 90.00 |
Refinement procedure
| Resolution | 23.880 - 1.900 |
| R-factor | 0.2465 |
| Rwork | 0.244 |
| R-free | 0.28890 |
| Structure solution method | MIR |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.000 | 2.000 |
| High resolution limit [Å] | 1.800 | 1.900 |
| Rmerge | 0.030 | 0.690 |
| Number of reflections | 27438 | |
| <I/σ(I)> | 13.1 | 1 |
| Completeness [%] | 92.9 | 74.7 |
| Redundancy | 1.6 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.8M NAH2PO4, 1.2M K2HPO4, 0.1M MES PH 5.2, 10MM DTT |
