5SCH
Structure of liver pyruvate kinase in complex with anthraquinone derivative 100
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 | 2020-11-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 209.023, 113.386, 189.604 |
Unit cell angles | 90.00, 91.33, 90.00 |
Refinement procedure
Resolution | 40.730 - 2.089 |
R-factor | 0.2149 |
Rwork | 0.213 |
R-free | 0.24600 |
Structure solution method | MR |
RMSD bond length | 0.008 |
RMSD bond angle | 0.930 |
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] | 189.553 | 189.553 | 2.333 |
High resolution limit [Å] | 2.089 | 6.560 | 2.089 |
Rmerge | 0.098 | 0.027 | 1.192 |
Rpim | 0.039 | 0.011 | 0.481 |
Total number of observations | 1230177 | ||
Number of reflections | 173394 | 8670 | 8670 |
<I/σ(I)> | 12 | 38.8 | 1.6 |
Completeness [%] | 93.5 | ||
Redundancy | 7.1 | 7 | 6.9 |
CC(1/2) | 0.999 | 0.999 | 0.655 |
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 |