6M8B
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with kaempferol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-04-12 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 78.085, 78.085, 84.679 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.000 - 1.800 |
R-factor | 0.171 |
Rwork | 0.169 |
R-free | 0.22300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5w2g |
RMSD bond length | 0.008 |
RMSD bond angle | 1.286 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.089 | 0.815 |
Number of reflections | 24745 | |
<I/σ(I)> | 29.3 | 3 |
Completeness [%] | 99.6 | 97.1 |
Redundancy | 14.9 | 11.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 10 mM kaempferol for 3 days. |