8V5E

IpaD (122-321) Pi-helix Mutant (delta Q148) Bound to Deoxycholate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	43.612, 70.313, 171.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.649 - 2.200
R-factor	0.1988
Rwork	0.197
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.579
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.061	0.042	0.570
Rmeas	0.064	0.044	0.613
Rpim	0.018	0.013	0.216
Number of reflections	27135	2948	2450
<I/σ(I)>	14.9
Completeness [%]	97.3	97.9	89.8
Redundancy	12	12.1	6.7
CC(1/2)		0.999	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH 7.5, 0.018 - 0.02 M Magnesium Chloride Hexahydrate, 20% w/v Poly(acrylic acid sodium salt) 5100, 0.3 mM Deoxycholate acid sodium salt