7UUT
Ternary complex crystal structure of secondary alcohol dehydrogenases from the Thermoanaerobacter ethanolicus mutants C295A and I86A provides better understanding of catalytic mechanism
Replaces: 7JNUExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.870, 124.560, 166.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.470 - 1.890 |
R-factor | 0.2005 |
Rwork | 0.200 |
R-free | 0.23120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ykf |
RMSD bond length | 0.003 |
RMSD bond angle | 0.600 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 83.240 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Number of reflections | 89509 | 4475 |
<I/σ(I)> | 15 | |
Completeness [%] | 94.0 | |
Redundancy | 21.3 | |
CC(1/2) | 0.999 | 0.365 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.6 M KCl, 12% PEG 3350, 50 mM HEPES buffer pH 7.5 |