8SKM
Wild type chlorogenic acid esterase from Lactobacillus helveticus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2022-01-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 180.549, 110.292, 75.979 |
| Unit cell angles | 90.00, 111.49, 90.00 |
Refinement procedure
| Resolution | 35.910 - 2.200 |
| R-factor | 0.1774 |
| Rwork | 0.176 |
| R-free | 0.20890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.956 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.920 | 2.279 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.571 | 1.645 |
| Rpim | 0.196 | 0.559 |
| Number of reflections | 649288 | 6651 |
| <I/σ(I)> | 7.54 | 0.7 |
| Completeness [%] | 99.0 | 94.97 |
| Redundancy | 9.3 | 9.5 |
| CC(1/2) | 0.926 | 0.339 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | citric acid, PEG 6000, lithium chloride |
