6MDY

Crystal structure of a 2-dehydro-3-deoxyphosphooctonate aldolase from Legionella pneumophila Philadelphia 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98782
Spacegroup name	P 21 21 21
Unit cell lengths	71.520, 87.320, 160.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.554 - 2.550
R-factor	0.1788
Rwork	0.176
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tml
RMSD bond length	0.006
RMSD bond angle	0.881
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3219))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.554	45.554	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.089	0.023	0.577
Rmeas	0.098	0.026	0.631
Number of reflections	33563	442	2415
<I/σ(I)>	17.65	48.81	3.27
Completeness [%]	99.9	96.9	100
Redundancy	6.166	4.894	6.285
CC(1/2)	0.999	0.999	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	LepnA.00102.a.B1.PS38404 at 22.83 mg/mL against JCSG+ screen condition H3 25% PEG 3350, 0.1 M BisTris pH 5.5, supplemented with 15% ethylene glycol as cryo-protectant, crystal tracking ID 298231h3, unique puck ID uya9-5