3TML

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	47.380, 149.010, 151.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.260 - 1.900
R-factor	0.189
Rwork	0.187
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t4c
RMSD bond length	0.012
RMSD bond angle	1.462
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]	43.260		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.079	0.030	0.564
Number of reflections	85003	1076	6170
<I/σ(I)>	11.54	30.8	2.4
Completeness [%]	99.6	97.5	99.7
Redundancy	4		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	EBS internal tracking number 224146E2. JCSG E2. 2000 mM Ammonium sulfate, cacodylate 6.5, 200 mM NaCl. BuceA.00102.a.A1 PS01142 at 74 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K