6JGS
Crystal structure of barley exohydrolaseI W434Y mutant in complex with 4I,4III,4V-S-trithiocellohexaose.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-22 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 100.055, 100.055, 181.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.060 - 2.030 |
| R-factor | 0.1505 |
| Rwork | 0.149 |
| R-free | 0.18650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wli |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.028 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.650 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.127 | 0.127 |
| Number of reflections | 56607 | 3425 |
| <I/σ(I)> | 29.5 | |
| Completeness [%] | 98.6 | |
| Redundancy | 28 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 1.7 M ammonium sulfate, 75 mM HEPES-NaOH buffer, pH 7, containing 7.5 mM sodium acetate and 1.2% (w/v) PEG 400 |
