8AGG

Structure of the Legionella phosphocholine hydrolase Lem3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976240
Spacegroup name	P 61 2 2
Unit cell lengths	78.022, 78.022, 382.014
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.540 - 3.600
R-factor	0.2643
Rwork	0.263
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Lem3_apo
RMSD bond length	0.001
RMSD bond angle	0.376
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.570	3.940
High resolution limit [Å]	3.600	3.600
Rmerge	0.171	1.076
Number of reflections	8684	2009
<I/σ(I)>	14.2	3.8
Completeness [%]	98.7	99.7
Redundancy	24.6	24.6
CC(1/2)	0.994	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	MES 0.1M pH 5, PEG6000 5%