5VXK

2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	56.641, 107.913, 174.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.122 - 2.550
R-factor	0.2054
Rwork	0.202
R-free	0.27290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0o
RMSD bond length	0.002
RMSD bond angle	0.536
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (dev_2775)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.880	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.109	0.988
Rmeas	0.119	1.072
Rpim	0.047	0.413
Total number of observations	115312
Number of reflections	17875
<I/σ(I)>	14.8
Completeness [%]	99.9	99.8
Redundancy	6.5	6.7
CC(1/2)	0.998	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Magnesium chloride, 0.1 M Tris-HCl (pH 8.5), 25% PEG 3350