2ESD

Crystal Structure of thioacylenzyme intermediate of an Nadp Dependent Aldehyde Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-16
Detector	MARRESEARCH
Wavelength(s)	0.9804
Spacegroup name	P 21 21 2
Unit cell lengths	142.500, 154.900, 112.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.550
Rwork	0.198
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2euh
RMSD bond length	0.006
RMSD bond angle	1.330
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.550
Number of reflections	79121
<I/σ(I)>	16.9
Completeness [%]	97.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	7% PEG 8000, 10% PEG 1000, 0.8M sodium formate, 0.05M imidazole , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K