4CAZ

CRYSTAL STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE FROM Pseudomonas aeruginosa IN COMPLEX WITH NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-29
Detector	ADSC QUANTUM 4r
Spacegroup name	P 31 2 1
Unit cell lengths	157.854, 157.854, 107.284
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.732 - 2.550
R-factor	0.1412
Rwork	0.139
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wme
RMSD bond length	0.007
RMSD bond angle	1.063
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.600
High resolution limit [Å]	2.550	2.550
Rmerge	0.100	0.390
Number of reflections	49914
<I/σ(I)>	13.4	4.4
Completeness [%]	99.0	99
Redundancy	8.1	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		CRYSTALS WERE GROWN IN 85 MM HEPES PH 6.9, 8.5% (V:V) ISOPROPANOL, 21.5% (W:V)PEG 4000, 15% (V:V) GLYCEROL AND 2MM NADH