7N09
Structural basis for branched substrate selectivity in a ketoreductase from Ascaris suum
Replaces: 6U5IExperimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-05 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.73 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 128.542, 54.942, 89.270 |
Unit cell angles | 90.00, 131.04, 90.00 |
Refinement procedure
Resolution | 67.330 - 2.000 |
R-factor | 0.1789 |
Rwork | 0.177 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1e6w |
RMSD bond length | 0.016 |
RMSD bond angle | 1.105 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BALBES |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.330 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Number of reflections | 84379 | 4507 |
<I/σ(I)> | 12.5 | |
Completeness [%] | 89.4 | |
Redundancy | 2 | |
CC(1/2) | 0.999 | 0.196 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.5 | 290 | 35% PEG550 MME, 144 mM potassium sodium tartrate, 100 mM MES, pH6.5 2 M sodium malonate, pH 6.5 |
1 | EVAPORATION | 6.5 | 290 | 35% PEG550 MME, 144 mM potassium sodium tartrate, 100 mM MES, pH6.5 2 M sodium malonate, pH 6.5 |