7PV9

Listeria monocytogene InlB (internalin B) residues 36-392 (internalin domain and B-repeat)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9164
Spacegroup name	P 21 21 21
Unit cell lengths	44.490, 148.410, 220.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.270 - 3.300
R-factor	0.2324
Rwork	0.230
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h6t 2y5p
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180307)
Data scaling software	XSCALE (VERSION Jan 26, 2018 BUILT=20180307)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.390
High resolution limit [Å]	3.300	3.300
Rmeas	0.340	1.205
Number of reflections	22938	1677
<I/σ(I)>	6.49	1.96
Completeness [%]	99.9	99.9
Redundancy	8.5	8.4
CC(1/2)	0.992	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Reservoir solution (Morpheus screen (Molecular Dimensions) condition E6): 0.1 M (HEPES sodium salt / MOPS acid), pH 7.5, 20 % v/v ethylene glycol, 10 % w/v PEG 8,000, 0.03 M diethylene glycol, 0.03 M triethylene-glycol, 0.03 M tetraethylene glycol, 0.03 M pentaethylene glycol; Protein solution: 10 mg/ml in 10 mM Tris, pH 8.0, 20 mM NaCl; Drop size: 100 nl + 100 nl (protein + reservoir)