5BKD
Crystal structure of AAD-1 in complex with (R)-cyhalofop, Mn(II), and 2-oxoglutarate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9787 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.531, 97.421, 69.804 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.742 - 1.900 |
R-factor | 0.1767 |
Rwork | 0.175 |
R-free | 0.21770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gqw |
RMSD bond length | 0.004 |
RMSD bond angle | 0.865 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 85.500 | 1.906 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 46644 | 460 |
<I/σ(I)> | 17 | 2.9 |
Completeness [%] | 100.0 | 97.7 |
Redundancy | 8.2 | |
CC(1/2) | 0.998 | 0.810 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 277 | 25% PEG 3350 0.3 LiSO4 0.1M Bicine pH 9.0 8 mg/mL AAD-1 15% glycerol |