3TMQ

Crystal structure of a 2-dehydro-3-deoxyphosphooctonate aldolase from Burkholderia pseudomallei in complex with D-arabinose-5-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	89.720, 92.080, 152.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.200 - 2.100
R-factor	0.181
Rwork	0.179
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sz8
RMSD bond length	0.010
RMSD bond angle	1.415
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.200		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.106	0.031	0.553
Number of reflections	78647	932	5143
<I/σ(I)>	13.87	33.8	3.1
Completeness [%]	98.0	90.5	87.7
Redundancy	5.32		4.31

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Internal tracking number224822. PACT screen F5. 0.2M Sodium nitrate, 0.1M BIS-TRIS propane, 20% PEG3350, protein drop contains 10mM D-arabinose-5-phosphate. BupsA.00102a.A1 PS00621 30.3mg/ml., pH 6.5, vapor diffusion, sitting drop, temperature 290K