1OIJ

Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase in complex with alphaketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	72.447, 144.876, 160.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.930 * - 2.100
R-factor	0.192
Rwork	0.191
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oih
RMSD bond length	0.020 *
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.930 *	2.200
High resolution limit [Å]	2.100 *	2.070
Rmerge	0.104	0.410
Total number of observations	472571 *
Number of reflections	102501
<I/σ(I)>	13.51	3.06
Completeness [%]	98.8	94.6
Redundancy	4.65	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.6 *	20 *	50 MM NA ACETATE 50 MM NA CITRATE PH 5.5, 10 % PEG 4000 30 % GLYCEROL

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	18 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH7.5
3	1	reservoir	ammonium acetate	25 (mM)	or 25-50mM ammonium sulfate
4	1	reservoir	sodium citrate	25 (mM)	pH5.6
5	1	reservoir	PEG4000	6-7 (%)
6	1	reservoir	glycerol	30 (%)	or MPD