5VXJ

2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3

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 21
Unit cell lengths	79.014, 163.350, 216.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.048 - 2.500
R-factor	0.1995
Rwork	0.196
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0o
RMSD bond length	0.002
RMSD bond angle	0.477
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.12rc1_2803)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.620	48.620	2.540
High resolution limit [Å]	2.500	13.690	2.500
Rmerge	0.145	0.039	1.213
Rmeas	0.157	0.043	1.312
Rpim	0.060	0.018	0.495
Total number of observations	651001	4297	33653
Number of reflections	96196
<I/σ(I)>	10.8	33.8	2
Completeness [%]	98.6	97.8	100
Redundancy	6.8	6.3	7
CC(1/2)	0.996	0.991	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Trimethylamine N-oxide dehydrate, 0.1 M Tris-HCl (pH 8.5), 20% (w/v) PEG 2000