3H7K

Crystal Structure of Arabidopsis thaliana Agmatine Deiminase Complexed with a Covalently Bound Reaction Intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	123.720, 69.560, 50.986
Unit cell angles	90.00, 98.52, 90.00

Refinement procedure

Resolution	40.200 - 1.840
R-factor	0.149
Rwork	0.147
R-free	0.18500
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.361
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC (refmac_5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.870
High resolution limit [Å]	1.840	1.840
Rmerge	0.094	0.305
Number of reflections	37121
<I/σ(I)>	25.028	5.647
Completeness [%]	100.0	99.8
Redundancy	7.3	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Protein solution 100 nl- 10 mg/ml agmatine deiminase, 50 mM NaCl, 0.3 mM TCEP, 10 mM agmatine sulfate, 5 mM HEPES, pH 7.0; Precipitant solution 100 nl- 32% Polyethylene glycol 1500, 200 mM KBr, 100 mM triethanolamine, pH 7.5; Cryoprotectant- MiTeGen LV Cryo Oil, VAPOR DIFFUSION, HANGING DROP, temperature 293K