5BKB

Crystal structure of AAD-1 in complex with (R)-dichlorprop, Mn(II), and 2-oxoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	85.850, 97.804, 69.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.196 - 1.582
R-factor	0.1635
Rwork	0.162
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gqw
RMSD bond length	0.011
RMSD bond angle	1.249
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]	85.900	1.587
High resolution limit [Å]	1.580	1.580
Rmerge		0.956
Number of reflections	80901	790
<I/σ(I)>	17.5	2.1
Completeness [%]	100.0	95.8
Redundancy	8.1	7.9
CC(1/2)	0.999	0.786

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