2NT6
Crystal structure of pectin methylesterase D178A mutant in complex with hexasaccharide III
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.93000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.066, 85.122, 97.380 |
| Unit cell angles | 90.00, 93.37, 90.00 |
Refinement procedure
| Resolution | 40.660 - 1.700 |
| R-factor | 0.19089 |
| Rwork | 0.190 |
| R-free | 0.21225 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1qjv |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.021 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.2.0005) |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.660 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.066 | 0.273 |
| Number of reflections | 86935 | |
| <I/σ(I)> | 14.4 | 3.2 |
| Completeness [%] | 95.2 | 73.5 |
| Redundancy | 3.5 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6 M Ammonium sulfate, 0.1 M MES pH 6.5, 10% v/v Dioxane, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
