4E1S

X-ray crystal structure of the transmembrane beta-domain from intimin from EHEC strain O157:H7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.034375
Spacegroup name	C 2 2 21
Unit cell lengths	116.565, 120.248, 39.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.899 - 1.855
R-factor	0.1779
Rwork	0.175
R-free	0.23300
Structure solution method	MAD, MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.143
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.088	0.043	0.578
Number of reflections	22224
<I/σ(I)>	8.5
Completeness [%]	93.6	90.6	71.5
Redundancy	5.1	5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE MONOOLEIN	4.5	294	0.1 M sodium citrate, pH 4.5-5.5, 0.05-0.1 M sodium chloride, 0.1-0.15 M magnesium chloride, 30-34% PEG400, LIPIDIC CUBIC PHASE MONOOLEIN, temperature 294K
1	LIPIDIC CUBIC PHASE MONOOLEIN	4.5	294	0.1 M sodium citrate, pH 4.5-5.5, 0.05-0.1 M sodium chloride, 0.1-0.15 M magnesium chloride, 30-34% PEG400, LIPIDIC CUBIC PHASE MONOOLEIN, temperature 294K