3SZ8

Crystal structure of 2-dehydro-3-deoxyphosphooctonate aldolase from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03317
Spacegroup name	P 1 21 1
Unit cell lengths	85.490, 83.320, 87.870
Unit cell angles	90.00, 116.59, 90.00

Refinement procedure

Resolution	43.810 - 2.050
R-factor	0.185
Rwork	0.183
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.067	0.021	0.470
Number of reflections	68845	806	5022
<I/σ(I)>	13.62	40.6	2.6
Completeness [%]	99.2	97.2	99.1
Redundancy	3.6		3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	EBS internal tracking number 223672H7. PACT H7. 0.2 M Na acetate, 0.1 M Bis Tris propane pH 8.5, 20% PEG 3350. BupsA.00102.a.A1 PS00621 at 30.3 mg/mL, vapor diffusion, sitting drop, temperature 290K