5UCD

Benzaldehyde Dehydrogenase, a Class 3 Aldehyde Dehydrogenase, with bound NADP+ and Benzoate Adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-01
Detector	MAR CCD 165 mm
Wavelength(s)	1.03320
Spacegroup name	I 41 2 2
Unit cell lengths	195.003, 195.003, 129.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.865 - 2.280
R-factor	0.192
Rwork	0.190
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3LV1
RMSD bond length	0.004
RMSD bond angle	0.796
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.280	5.620	2.280
Rmerge	0.179	0.078
Rmeas	0.185
Rpim	0.052
Total number of observations	804671
Number of reflections	56492
<I/σ(I)>	5.8
Completeness [%]	99.5	99.5	97.2
Redundancy	14.2	13.5	11.1
CC(1/2)		0.998	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	2.0 M Ammonium sulfate, 5% (v/v) isopropanol