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