4D9M

Crystal structure of Diaminopropionate ammonia lyase from Escherichia coli in complex with aminoacrylate-PLP azomethine reaction intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-09-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 43 21 2
Unit cell lengths	85.506, 85.506, 205.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.290 - 2.500
R-factor	0.21995
Rwork	0.218
R-free	0.26698
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d9i
RMSD bond length	0.006
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.081	0.418
Number of reflections	26585
<I/σ(I)>	29.2	3.9
Completeness [%]	97.4	98.1
Redundancy	6.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	298	20% PEG 3350, 70mM magnesium chloride, 50mM lithium sulfate, 6mM sodium citrate, 40mM tris HCl pH 8.3, Crystals were soaked with 10mM DL-2,3-Diaminopropanoate in crystallization condition for 10 hrs before data collection., VAPOR DIFFUSION, HANGING DROP, temperature 298K