5BKC
Crystal structure of AAD-1 in complex with (R)-diclofop, 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 | 85.764, 97.700, 69.913 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.850 - 1.800 |
R-factor | 0.1644 |
Rwork | 0.163 |
R-free | 0.20100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gqw |
RMSD bond length | 0.007 |
RMSD bond angle | 1.066 |
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] | 85.800 | 1.806 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 55192 | 541 |
<I/σ(I)> | 18.7 | 2.6 |
Completeness [%] | 100.0 | 97.3 |
Redundancy | 9.2 | |
CC(1/2) | 0.999 | 0.801 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 277 | 25% PEG 3350 0.3M LiSO4 0.1M Bicine pH 9.0 8 mg/mL AAD-1 Cryo: 15% glycerol |