9M3U
Crystal structure of human pyruvate dehydrogenase kinase isoform 2 in complex with ATP competitive inhibitor 24
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 64 |
| Unit cell lengths | 110.630, 110.630, 84.000 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.900 - 1.920 |
| R-factor | 0.1807 |
| Rwork | 0.179 |
| R-free | 0.21340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19rc4_4035: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.000 | 70.000 | 1.390 |
| High resolution limit [Å] | 1.310 | 3.940 | 1.310 |
| Rmerge | 0.100 | 0.032 | 1.777 |
| Rmeas | 0.109 | 0.035 | 1.860 |
| Number of reflections | 199622 | 9257 | 5851 |
| <I/σ(I)> | 6.68 | ||
| Completeness [%] | 80.3 | ||
| Redundancy | 13 | ||
| CC(1/2) | 0.999 | 0.999 | 0.023 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6 |
