8V7S

IpaD (122-321) 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	2018-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	62.631, 44.015, 92.509
Unit cell angles	90.00, 97.20, 90.00

Refinement procedure

Resolution	45.890 - 2.708
R-factor	0.2281
Rwork	0.225
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.501
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	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.117	0.057	0.477
Rmeas	0.130	0.063	0.546
Rpim	0.056	0.027	0.255
Total number of observations	66496
Number of reflections	13359	1423	1192
<I/σ(I)>	5.6
Completeness [%]	96.6	97.8	89
Redundancy	5	5.3	3.7
CC(1/2)	0.996	0.998	0.824

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