21CL
Co-crystal structure of 4-hydroxybenzaldehyde dehydrogenase PHBDD variant complexed with (S)-butane-1,3-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-10-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.740, 122.070, 89.210 |
| Unit cell angles | 90.00, 105.66, 90.00 |
Refinement procedure
| Resolution | 18.250 - 1.650 |
| R-factor | 0.1718 |
| Rwork | 0.172 |
| R-free | 0.20320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.913 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.180 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.183 | 1.330 |
| Rmeas | 0.199 | 1.468 |
| Rpim | 0.079 | 0.611 |
| Total number of observations | 1387558 | 89514 |
| Number of reflections | 218000 | 16020 |
| <I/σ(I)> | 10.9 | 1.6 |
| Completeness [%] | 99.5 | |
| Redundancy | 6.4 | 5.6 |
| CC(1/2) | 0.995 | 0.467 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M sodium citrate, 15 % PEG3350 |
