4PH8

Crystal structure of AggA, the major subunit of aggregative adherence fimbriae type I (AAF/I) from the Escherichia coli O4H104

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.954
Spacegroup name	C 2 2 21
Unit cell lengths	77.832, 80.172, 91.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.840 - 1.550
R-factor	0.1598
Rwork	0.156
R-free	0.23190
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.344
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.416	47.656	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.016	0.787
Rmeas	0.044
Rpim	0.021	0.009	0.427
Total number of observations	170118	5110	24737
Number of reflections	40475
<I/σ(I)>	19	55	2.1
Completeness [%]	97.2	95.1	95.8
Redundancy	4.2	3.8	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.2M sodium acetate, 0.1M sodium cacodylate, 30% w/v PEG 8000
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.2M sodium acetate, 0.1M sodium cacodylate, 30% w/v PEG 8000