8DKQ
Minimal PutA proline dehydrogenase domain (design #2) complexed with 2-(Furan-2-yl)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 | 2022-03-27 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.967, 55.291, 76.092 |
| Unit cell angles | 104.07, 100.37, 108.67 |
Refinement procedure
| Resolution | 49.580 - 1.720 |
| R-factor | 0.1679 |
| Rwork | 0.166 |
| R-free | 0.19560 |
| Structure solution method | FOURIER SYNTHESIS |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.840 | 70.840 | 1.750 |
| High resolution limit [Å] | 1.720 | 9.110 | 1.720 |
| Rmerge | 0.083 | 0.050 | 0.362 |
| Rmeas | 0.098 | 0.060 | 0.427 |
| Rpim | 0.052 | 0.033 | 0.223 |
| Total number of observations | 247327 | 1532 | 9214 |
| Number of reflections | 68874 | 447 | 2745 |
| <I/σ(I)> | 13.2 | 25.5 | 4.1 |
| Completeness [%] | 92.3 | 88 | 69.2 |
| Redundancy | 3.6 | 3.4 | 3.4 |
| CC(1/2) | 0.992 | 0.987 | 0.884 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05 - 0.2 M sodium formate and 19-24% (w/v) PEG 3350 |
