1USB
Rational design of a novel enzyme - efficient thioester hydrolysis enabled by the incorporation of a single His residue into human glutathione transferase A1-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I711 |
Synchrotron site | MAX II |
Beamline | I711 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-03-15 |
Detector | MARRESEARCH |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.906, 92.050, 51.272 |
Unit cell angles | 90.00, 93.21, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.070 |
R-factor | 0.192 |
Rwork | 0.189 |
R-free | 0.24500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1gsd |
RMSD bond length | 0.018 |
RMSD bond angle | 1.603 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.420 | 2.180 |
High resolution limit [Å] | 2.070 | 2.070 |
Rmerge | 0.093 | 0.290 |
Number of reflections | 28011 | |
<I/σ(I)> | 6.6541 | 2.43 |
Completeness [%] | 99.0 | 93.4 |
Redundancy | 5.02 | 3.17 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 0.1 M TRISHCL PH 7.8, 26 % PEG4000, 2 MM DITHIOTHREITOL |