3UND

Substrate-bound crystal structure of 2-dehydro-3-deoxyphosphooctonate aldolase from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-03
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 21 21
Unit cell lengths	46.840, 146.240, 178.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.168
Rwork	0.167
R-free	0.19200
Structure solution method	MR
Starting model (for MR)	3tmq
RMSD bond length	0.014
RMSD bond angle	1.593
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]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.080	0.018	0.376
Number of reflections	71084	928	5014
<I/σ(I)>	19.54	68.2	4.4
Completeness [%]	97.3	96	94.2
Redundancy	5.6		4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	EBS internal tracking number 227318B6, from a focus screen based on PACT F12. 0.2 M malonate, 0.1 M Bis-Tris propane pH 6.5, 20% PEG3350. BupsA.00102.a.A1 PS00621 at 30.3 mg/mL, 10 mM D-arabinose-5-phosphate, 10 mM phosphoenolpyruvate, vapor diffusion, sitting drop, temperature 290K