4I3U

Structure of phosphonoacetaldehyde dehydrogenase in complex with phosphonoacetaldehyde

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	93.350, 172.880, 138.970
Unit cell angles	90.00, 106.73, 90.00

Refinement procedure

Resolution	39.111 - 2.100
R-factor	0.2118
Rwork	0.210
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.567
Data scaling software	XSCALE
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.111	50.000	2.200
High resolution limit [Å]	2.100	7.000	2.100
Rmerge	0.098	0.021	0.536
Number of reflections	236736
<I/σ(I)>	9.36	36.86	1.64
Completeness [%]	96.5	94.2	90.3

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