3KB7
Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-05-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.071568 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 67.352, 67.352, 154.109 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 58.320 - 2.500 |
R-factor | 0.21211 |
Rwork | 0.208 |
R-free | 0.30317 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In-house available PLK1 crystal structure |
RMSD bond length | 0.013 |
RMSD bond angle | 1.657 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.328 | 77.150 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.121 | 0.042 | 0.583 |
Total number of observations | 2539 | 11100 | |
Number of reflections | 14659 | ||
<I/σ(I)> | 12.3 | 8.7 | 1.3 |
Completeness [%] | 99.9 | 99.9 | 100 |
Redundancy | 5.2 | 4.6 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 1.2M Na/K tartrate, 25mM Zn acetate, 0.1M MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |