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 |