3FYT
Crystal structure of Bacillus pumilus acetyl xylan esterase S181A mutant in complex with beta-D-xylopyranose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-09-16 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.186, 167.986, 144.471 |
| Unit cell angles | 90.00, 91.17, 90.00 |
Refinement procedure
| Resolution | 24.830 - 2.580 |
| R-factor | 0.188 |
| Rwork | 0.188 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3fvr |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.207 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.830 | 2.660 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.064 | 0.180 |
| Number of reflections | 100895 | |
| <I/σ(I)> | 4 | |
| Completeness [%] | 77.8 | 50.1 |
| Redundancy | 3.8 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6 | 293 | 0.20M lithium chloride, 0.13M D-xylose, 3% PEG 6000, 0.03M MES, pH 6.0, microbatch, temperature 293K |
