7TOI
Crystal structure of carbohydrate esterase PbeAcXE, in complex with acetate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-04-16 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.390, 42.560, 76.470 |
| Unit cell angles | 90.00, 108.30, 90.00 |
Refinement procedure
| Resolution | 54.490 - 1.130 |
| R-factor | 0.153 |
| Rwork | 0.153 |
| R-free | 0.16470 |
| Structure solution method | SAD |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.280 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.490 | 1.160 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.116 | 0.717 |
| Rpim | 0.023 | 0.457 |
| Number of reflections | 128873 | 8881 |
| <I/σ(I)> | 17.5 | 2.2 |
| Completeness [%] | 98.1 | 91.7 |
| Redundancy | 20.2 | 5.1 |
| CC(1/2) | 0.999 | 0.657 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 70 mM xylose, 0.1 M Tris pH 8.5, 0.2 M sodium acetate, and 30% (w/v) PEG4K |
