1EE0

2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	105
Detector technology	IMAGE PLATE
Collection date	1999-09-17
Detector	MACSCIENCE
Spacegroup name	P 31 2 1
Unit cell lengths	83.406, 83.406, 240.625
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.000 - 2.050
R-factor	0.192 *
Rwork	0.189
R-free	0.24307
RMSD bond length	0.014
RMSD bond angle	2.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.885	2.090
High resolution limit [Å]	2.051	2.050
Rmerge	0.042	0.206
Total number of observations	179623 *
Number of reflections	60757
<I/σ(I)>	10.9
Completeness [%]	98.2	98.1
Redundancy	2.95	2.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	4 *	1.5 M ammonium sulfate, 50 mM succinic acid (pH 5.5), 2 mM dithiothreitol, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir	ammonium sulfate	1.5 (mM)
3	1	reservoir	succinic acid	50 (mM)
4	1	reservoir	dithiothreitol	5 (mM)