5VXL

2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3

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	P 21 21 2
Unit cell lengths	55.779, 81.572, 92.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 2.800
R-factor	0.2053
Rwork	0.202
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0o
RMSD bond length	0.002
RMSD bond angle	0.419
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX
Refinement software	PHENIX (dev_2775)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.820	47.820	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.204	0.048	1.094
Rmeas	0.222	0.052	1.190
Rpim	0.086	0.021	0.462
Total number of observations	71018
Number of reflections	10958
<I/σ(I)>	8.8
Completeness [%]	100.0	99.7	100
Redundancy	6.5	5.5	6.4
CC(1/2)	0.992	0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Lithium sulfate, 0.1 M Tris-HCl (pH 8.5), 30% (w/v) PEG 4000