7XWV
Feruloyl-CoA hydratase/lyase complexed with Vanillin and Coenzyme A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-05-30 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 132.471, 132.471, 241.533 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.650 - 1.810 |
| R-factor | 0.2218 |
| Rwork | 0.220 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j5i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.632 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.840 |
| High resolution limit [Å] | 1.810 | 4.910 | 1.810 |
| Rmerge | 0.095 | 0.068 | 0.324 |
| Rmeas | 0.101 | 0.071 | 0.383 |
| Rpim | 0.033 | 0.022 | 0.198 |
| Total number of observations | 458140 | ||
| Number of reflections | 71335 | 3837 | 3240 |
| <I/σ(I)> | 16.7 | ||
| Completeness [%] | 96.9 | 99 | 89.4 |
| Redundancy | 6.4 | 10.3 | 2.9 |
| CC(1/2) | 0.996 | 0.444 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | Ammonium phosphate dibasic, Imidazole/Hydrochloric acid |
