3PV4

Structure of Legionella fallonii DegQ (Delta-PDZ2 variant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-12
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	H 3
Unit cell lengths	110.890, 110.890, 67.933
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.460 - 3.100
R-factor	0.24584
Rwork	0.242
R-free	0.32997
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pv2
RMSD bond length	0.012
RMSD bond angle	1.377
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.460	55.460	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.108	0.401
Total number of observations		448	2118
Number of reflections	5626
<I/σ(I)>	4.3	4.4	1.8
Completeness [%]	99.8	99	99.8
Redundancy	2.6	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	292	23.5% (v/v) PEG 400, 100 mM CdCl2, 100 mM acetate pH 4.5, vapor diffusion, hanging drop, temperature 292K