8A25

Lysophospholipase PlaA from Legionella pneumophila str. Corby - complex with PEG fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.3778
Spacegroup name	P 31 2 1
Unit cell lengths	82.238, 82.238, 68.447
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.220 - 1.730
R-factor	0.159
Rwork	0.158
R-free	0.18330
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.220	71.220	1.830
High resolution limit [Å]	1.730	5.480	1.730
Rmerge	0.064	0.025	1.192
Rmeas	0.065	0.025	1.223
Rpim	0.015	0.006	0.274
Total number of observations	519071	18832	80436
Number of reflections	27102	985	4089
<I/σ(I)>	28.6	99.4	2.5
Completeness [%]	95.9	99.9	100
Redundancy	19.2	19.1	19.7
CC(1/2)	1.000	1.000	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	292	14.7% (w/v) PEG3350, 1% (w/v) PEG 1K, 0.5% (w/v) PEG200, 8.9% (v/v) Tacsimate pH 5, 200 mM NH4I, 1 mM CaCl2 and 1 mM MgCl2; cryoprotection and iodide soaking for iodide-SAD: 10% (v/v) (2R,3R)-(-)-2,3-butandiole, 16% (w/v) PEG3350, 6% (v/v) Tacsimate pH 5, 200 mM NH4I