8V5C

IpaD (122-321) 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 1 21 1
Unit cell lengths	62.768, 43.350, 93.439
Unit cell angles	90.00, 97.37, 90.00

Refinement procedure

Resolution	34.057 - 1.960
R-factor	0.1904
Rwork	0.189
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.001
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	2.030
High resolution limit [Å]	1.960	4.220	1.960
Rmerge	0.095	0.078	0.333
Rmeas	0.102	0.085	0.365
Rpim	0.039	0.032	0.145
Number of reflections	35366	3714	3243
<I/σ(I)>	11.1
Completeness [%]	97.2	98.4	90.8
Redundancy	6.6	6.9	5.6
CC(1/2)		0.994	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	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