3FA3

Crystal structure of 2,3-dimethylmalate lyase, a PEP mutase/isocitrate lyase superfamily member, trigonal crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-06-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32
Unit cell lengths	160.570, 160.570, 161.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.193
Rwork	0.190
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.145
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.135	0.414
Number of reflections	135034
<I/σ(I)>	5.1	1.9
Completeness [%]	94.3	90.2
Redundancy	2.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2 M Potassium thiocyanate, 0.1 M Bis-Tris propane pH 7.5, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K