5SCC
Structure of liver pyruvate kinase in complex with anthraquinone derivative 57
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 207.062, 112.753, 188.331 |
Unit cell angles | 90.00, 92.15, 90.00 |
Refinement procedure
Resolution | 188.200 - 1.885 |
R-factor | 0.203 |
Rwork | 0.202 |
R-free | 0.22620 |
Structure solution method | MR |
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] | 103.458 | 103.458 | 2.028 |
High resolution limit [Å] | 1.885 | 5.559 | 1.885 |
Rmerge | 0.058 | 0.026 | 1.279 |
Rpim | 0.023 | 0.011 | 0.509 |
Total number of observations | 1971411 | ||
Number of reflections | 277488 | 13872 | 13875 |
<I/σ(I)> | 15.2 | 48.3 | 1.3 |
Completeness [%] | 95.0 | ||
Redundancy | 7.1 | 6.7 | 7.3 |
CC(1/2) | 0.999 | 0.999 | 0.642 |
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 |