8UPZ
Minimal PutA proline dehydrogenase domain (design #2) complexed with (Prop-2-ynylthio)acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.788, 54.930, 75.825 |
| Unit cell angles | 103.91, 100.56, 108.49 |
Refinement procedure
| Resolution | 70.620 - 1.380 |
| R-factor | 0.1649 |
| Rwork | 0.164 |
| R-free | 0.18640 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.857 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.620 | 1.400 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.036 | 0.521 |
| Rmeas | 0.043 | 0.609 |
| Rpim | 0.022 | 0.312 |
| Total number of observations | 472716 | 21862 |
| Number of reflections | 126208 | 5893 |
| <I/σ(I)> | 16.4 | 2.3 |
| Completeness [%] | 88.3 | |
| Redundancy | 3.7 | 3.7 |
| CC(1/2) | 0.999 | 0.823 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05 - 0.2 M sodium formate, 19 - 24% PEG 3350 (w/v) |
