4CQG
The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative MELK selective inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 93.15 |
Detector technology | CCD |
Detector | ADSC CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.960, 75.760, 128.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.610 - 2.570 |
R-factor | 0.20665 |
Rwork | 0.204 |
R-free | 0.25128 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bfm |
RMSD bond length | 0.013 |
RMSD bond angle | 1.752 |
Data reduction software | MOSFLM |
Data scaling software | MOSFLM |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 32.610 |
High resolution limit [Å] | 2.570 | 2.570 |
Rmerge | 0.150 | |
Number of reflections | 11707 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 8.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | MPK38 (T167E) was mixed with 1 mM of OTSSP167, and a complex crystal was grown at 293 K by a vapor-diffusion method under 0.2 M lithium sulfate, 0.1 M sodium citrate (pH 5.5) and 15% ethanol for 2 weeks. |