8ZKA
Crystal structure of the Decarboxylase KDC4427 in complex with phenylpyruvic acid intermediate
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-12-30 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 138.410, 170.120, 115.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.060 - 1.950 |
| R-factor | 0.2077 |
| Rwork | 0.207 |
| R-free | 0.23010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.869 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 107.360 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.206 | 1.435 |
| Rmeas | 0.224 | 1.549 |
| Rpim | 0.087 | 0.580 |
| Total number of observations | 642742 | 49890 |
| Number of reflections | 98138 | 7237 |
| <I/σ(I)> | 8.3 | 1.4 |
| Completeness [%] | 99.0 | |
| Redundancy | 6.5 | 6.9 |
| CC(1/2) | 0.992 | 0.598 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M calcium acetate, 0.1M sodium MES, pH 6.0, 13% PEG 400 |
