6BJP

Apo form of the E124S mutant of betaine aldehyde dehydrogenase from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	85.224, 96.543, 280.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 2.102
R-factor	0.1663
Rwork	0.164
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wme
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.830	2.220
High resolution limit [Å]	2.100	2.100
Rmerge	0.078	0.497
Rmeas	0.086
Rpim	0.036	0.230
Number of reflections	134962	19247
<I/σ(I)>	13.5	3.2
Completeness [%]	99.6	98.4
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.085 M HEPES sodium pH 7.5, 8.5% v/v 2-propanol, 17% w/v PEG 4000, 15% v/v Glycerol, 3% v/v 1-5 DIAMINOPENTANE