8A24

Lysophospholipase PlaA from Legionella pneumophila str. Corby - iodide soak

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)	1.7712
Spacegroup name	P 31 2 1
Unit cell lengths	81.852, 81.852, 68.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.890 - 2.360
R-factor	0.2306
Rwork	0.228
R-free	0.27920
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	HKL2Map
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.890	70.890	2.490
High resolution limit [Å]	2.360	7.480	2.360
Rmerge	0.189	0.080	1.821
Rmeas	0.192	0.081	1.846
Rpim	0.031	0.013	0.297
Total number of observations	427303	14295	60109
Number of reflections	11147	398	1593
<I/σ(I)>	21.4	74.2	2.5
Completeness [%]	100.0	99.9	100
Redundancy	38.3	35.9	37.7
CC(1/2)	0.999	0.999	0.844

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, 920 mM NH4I