3AO0

Crystal structure of ethanolamine ammonia-lyase from Escherichia coli complexed with CN-CBL and (S)-2-amino-1-propanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-07-01
Detector	BRUCKER DIP-6040
Spacegroup name	P 63
Unit cell lengths	243.850, 243.850, 76.806
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.000 - 2.250
R-factor	0.236
Rwork	0.235
R-free	0.25700
Structure solution method	MR
Starting model (for MR)	3abr
RMSD bond length	0.012
RMSD bond angle	0.830
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.099	0.481
Number of reflections	121794
<I/σ(I)>	11.3	1.95
Completeness [%]	98.5	93.3
Redundancy	4.2	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	6.0-7.0% (W/V) PEG 4000, 24-26 % (V/V) GLYCEROL, 1.0 % (V/V) 2-METHYL-2,4-PENTANEDIOL (MPD),0.1M IMIDAZOLE-HCL, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K