8T97
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-IP6
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 | PIXEL |
Collection date | 2021-11-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 63.214, 103.123, 103.846 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.420 - 2.460 |
R-factor | 0.18275 |
Rwork | 0.180 |
R-free | 0.22820 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.841 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.450 | 6.650 | 2.450 |
Rmerge | 0.083 | 0.047 | 0.718 |
Rmeas | 0.088 | 0.050 | 0.762 |
Rpim | 0.029 | 0.017 | 0.247 |
Total number of observations | 114552 | ||
Number of reflections | 12643 | 681 | 609 |
<I/σ(I)> | 9.9 | ||
Completeness [%] | 99.5 | 97.4 | 98.7 |
Redundancy | 9.1 | 8.7 | 8.4 |
CC(1/2) | 0.992 | 0.994 | 0.872 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 12% PEG8000, 100mM HEPES pH 7.0, 10mM NaH2PO4, 10% Ethylene Glycol, 5mM ADP and 10mM MgCl2, then soaked in 25% PEG8000, 100mM HEPES pH 7.0, 20% Ethylene Glycol with 5mM scyllo-IP6, 5mM ADP and 10mM MgCl2 |