3PV3

Structure of Legionella fallonii DegQ (S193A 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	Rayonics MX-225 3x3 CCD
Wavelength(s)	0.91841
Spacegroup name	H 3
Unit cell lengths	155.030, 155.030, 260.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.610 - 3.100
R-factor	0.2277
Rwork	0.224
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pv2
RMSD bond length	0.011
RMSD bond angle	1.439
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]	119.351	58.614	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.053	0.455
Number of reflections	41803
<I/σ(I)>	6.6	8.2	1.7
Completeness [%]	98.7	96.3	99.4
Redundancy	2.9	2.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	292	22.5% (v/v) PEG 400, 100 mM glycine pH 9.5, vapor diffusion, sitting drop, temperature 292K