8V7Q

IpaD (122-321) Pi-helix Mutant (delta Q148) Apo Structure

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	2021-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	44.962, 69.422, 172.958
Unit cell angles	90.00, 90.28, 90.00

Refinement procedure

Resolution	29.737 - 3.000
R-factor	0.2575
Rwork	0.257
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.408
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]	50.000	50.000	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.074	0.031	1.040
Rmeas	0.080	0.033	1.178
Rpim	0.031	0.013	0.538
Number of reflections	21120	2206	1875
<I/σ(I)>	11.6
Completeness [%]	95.8	97.1	86.4
Redundancy	6.2	6.5	4.1
CC(1/2)		1.000	0.602

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