4O4F
Crystal Structure of an Inositol hexakisphosphate kinase EhIP6KA in complexed with ATP and InsP6
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 | 2013-03-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 102.229, 102.229, 109.493 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.400 - 1.700 |
R-factor | 0.19277 |
Rwork | 0.191 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o4c |
RMSD bond length | 0.010 |
RMSD bond angle | 1.825 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CCP4 |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 31175 | |
<I/σ(I)> | 56.7 | 2.4 |
Completeness [%] | 96.4 | 71.6 |
Redundancy | 9.8 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 277 | 0.4 M NaH2PO4 in the presence of 10 mM ATP,5 mM IP3, 20 mM MgCl2. The crystals were further soaked under 22% (w/v) PEG 3350, 10 mM MgCl2, 10 mM ATP, 0.1 M sodium acetate, pH 5.2, 20 mM IP6 for 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K |