5SC8
Structure of liver pyruvate kinase in complex with anthraquinone derivative 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 207.979, 112.463, 188.706 |
| Unit cell angles | 90.00, 91.31, 90.00 |
Refinement procedure
| Resolution | 188.660 - 1.770 |
| R-factor | 0.2015 |
| Rwork | 0.200 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (16-JUL-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 103.963 | 103.962 | 1.958 |
| High resolution limit [Å] | 1.771 | 5.446 | 1.771 |
| Rmerge | 0.088 | 0.032 | 1.201 |
| Rpim | 0.035 | 0.013 | 0.489 |
| Total number of observations | 2072424 | ||
| Number of reflections | 295320 | 14765 | 14767 |
| <I/σ(I)> | 13.1 | 42 | 1.8 |
| Completeness [%] | 95.1 | ||
| Redundancy | 7 | 7.1 | 6.9 |
| CC(1/2) | 0.999 | 0.999 | 0.664 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 100 mM HEPES/MOPS, 10% PEG8000, 20% ethylene glycol, 10 mM phenylalanine, 20 mM sodium oxalate |
