4K3F

Crystal structure of a putative TonB-dependent receptor (PA5505) from Pseudomonas aeruginosa PAO1 at 1.60 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8265,0.9794,0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	99.577, 40.509, 60.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.135 - 1.600
R-factor	0.1523
Rwork	0.151
R-free	0.18470
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.536
Data reduction software	XDS
Data scaling software	XSCALE (July 4, 2012)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.135		1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.056	0.025	0.467
Number of reflections	32359	5655	6048
<I/σ(I)>	9.16	26.4	1.9
Completeness [%]	92.4	88.9	92.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	3.20M ammonium sulfate, 0.7% n-Butanol, 0.1M HEPES pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K