6HH9
Crystal structure of a two-domain esterase (CEX) active on acetylated mannans co-crystallized with mannopentaose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.482, 136.690, 85.411 |
| Unit cell angles | 90.00, 113.86, 90.00 |
Refinement procedure
| Resolution | 47.840 - 2.400 |
| R-factor | 0.18406 |
| Rwork | 0.181 |
| R-free | 0.25331 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6hfz |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.187 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.570 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.097 | 0.593 |
| Number of reflections | 61043 | 8942 |
| <I/σ(I)> | 8.2 | 2 |
| Completeness [%] | 98.7 | 99.2 |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.995 | 0.713 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.2 M ammonium acetate, 0.1 M HEPES pH 7.5 and 25% w/v PEG 3350 |
