4I3V

Structure of phosphonoacetaldehyde dehydrogenase in complex with phosphonoacetaldehyde and cofactor NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	94.744, 172.128, 140.056
Unit cell angles	90.00, 107.75, 90.00

Refinement procedure

Resolution	39.503 - 2.000
R-factor	0.1846
Rwork	0.182
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.127	0.047	0.843
Number of reflections	286921
<I/σ(I)>	6.5
Completeness [%]	99.9	100	99.6
Redundancy	6.7	6.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	PEG3350, pH 6.5, vapor diffusion, hanging drop, temperature 290K