6JGK
Crystal structure of barley exohydrolaseI W434F 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 | 100.613, 100.613, 181.391 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.030 - 1.660 |
R-factor | 0.1426 |
Rwork | 0.141 |
R-free | 0.17070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wli |
RMSD bond length | 0.025 |
RMSD bond angle | 2.368 |
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] | 87.980 | 1.700 |
High resolution limit [Å] | 1.660 | 1.660 |
Rmerge | 0.082 | 0.082 |
Number of reflections | 104312 | 7625 |
<I/σ(I)> | 31.5 | |
Completeness [%] | 99.7 | |
Redundancy | 22 |
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 |