5J92

Crystal structure of a putative alpha-ketoglutarate dependent 2,4-D dioxygenase from Burkholderia xenovorans

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	2016-03-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	84.700, 77.880, 92.140
Unit cell angles	90.00, 92.11, 90.00

Refinement procedure

Resolution	48.121 - 1.950
R-factor	0.1782
Rwork	0.176
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pvj
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2356)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.121		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.073	0.022	0.511
Number of reflections	85505
<I/σ(I)>	15.17	43.5	2.79
Completeness [%]	97.8	98	98.8
Redundancy	4.22
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Rigaku Reagents MCSG1 screen h3: 20% PEG 3350, 200mM LiCl; BuxeA.00024.e.B1 PS02518 at 19.1mg/ml, cryo protected in 80% mother liquor-20% ethylene glycol mix