7V8H

Crystal structure of LRR domain from Shigella flexneri IpaH1.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	108.780, 108.780, 99.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.820 - 2.460
R-factor	0.1962
Rwork	0.194
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kh1
RMSD bond length	0.011
RMSD bond angle	1.255
Data reduction software	XDS (built 20190606)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.919	2.498
High resolution limit [Å]	2.456	2.456
Rpim	0.067	0.518
Number of reflections	21136	1091
<I/σ(I)>	14.4	3.1
Completeness [%]	99.8	100
Redundancy	24.6	25.4
CC(1/2)	0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4	289	0.1 M sodium citrate (pH 4.0), 0.8 M (NH4)2SO4