3ZQA

CRYSTALLOGRAPHIC STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE MUTANT C286A FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-20
Detector	ADSC CCD
Spacegroup name	P 32 2 1
Unit cell lengths	151.439, 151.439, 241.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.515 - 2.450
R-factor	0.1569
Rwork	0.155
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wme
RMSD bond length	0.011
RMSD bond angle	1.409
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.500
High resolution limit [Å]	2.450	2.450
Rmerge	0.080	0.420
Number of reflections	117977
<I/σ(I)>	11.7	2
Completeness [%]	99.9	99.9
Redundancy	4.6	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		CRYSTALS WERE GROWN IN 85 MM HEPES PH 7.5, 8.5% (V:V) ISOPROPANOL, 17% (W:V)PEG 4000, 15% (V:V) GLYCEROL AND 2MM NADPH.