4J0J
Tannin acyl hydrolase in complex with ethyl 3,5-dihydroxybenzoate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.251, 62.726, 83.466 |
| Unit cell angles | 70.47, 86.55, 79.13 |
Refinement procedure
| Resolution | 19.691 - 2.000 |
| R-factor | 0.1861 |
| Rwork | 0.184 |
| R-free | 0.21680 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.917 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 2.110 | |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.096 | 0.380 |
| Number of reflections | 113748 | |
| <I/σ(I)> | 18 | 5.2 |
| Completeness [%] | 96.9 | 95 |
| Redundancy | 7.6 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 281 | 0.1M tri-sodium citrate pH 5.5, 20% PEG 3000, VAPOR DIFFUSION, SITTING DROP, temperature 281K |
