8XFD
Crystal structure of pyruvate kinase tetramer in complex with allosteric activator, Mitapivat (MTPV, AG-348)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-17 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9655 |
| Spacegroup name | P 1 |
| Unit cell lengths | 84.930, 86.962, 91.554 |
| Unit cell angles | 76.78, 66.88, 80.22 |
Refinement procedure
| Resolution | 54.430 - 2.100 |
| R-factor | 0.2333 |
| Rwork | 0.232 |
| R-free | 0.26530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.320 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.054 | 0.102 |
| Rmeas | 0.076 | 0.145 |
| Rpim | 0.054 | 0.102 |
| Number of reflections | 131759 | 6456 |
| <I/σ(I)> | 7.4 | 4.6 |
| Completeness [%] | 96.6 | 94.8 |
| Redundancy | 2 | |
| CC(1/2) | 0.965 | 0.963 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293.15 | 0.2M Magnesium formate dihydrate, 20% w/v Polyethylene glycol 3350 |
