3R2S

2.1A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 6.0)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7401
Spacegroup name	F 4 3 2
Unit cell lengths	171.162, 171.162, 171.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.607 - 2.100
R-factor	0.1969
Rwork	0.194
R-free	0.25110
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3r2h
RMSD bond length	0.016
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	PHENIX (1.7_634)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	98.820	98.820	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.086	0.040	0.760
Total number of observations		16410	69991
Number of reflections	13093
<I/σ(I)>	32.9568	77.47	5.89
Completeness [%]	100.0	99.85	100
Redundancy	37.18	32.24	37.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	35% (v/v) 2-methyl-2,4-pentanediol, 100 mM MES, 200 mM Li2SO4, pH 6.0, vapor diffusion, temperature 293K