7NMS

InlB392_T332E: T332E variant of Listeria monocytogenes InlB (internalin B) residues 36-392

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-18
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	43.410, 88.730, 102.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.770 - 1.800
R-factor	0.1736
Rwork	0.171
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h6t 2y5p
RMSD bond length	0.004
RMSD bond angle	0.647
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180307)
Data scaling software	XSCALE (VERSION Jan 26, 2018 BUILT=20180307)
Phasing software	PHASER
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmeas	0.069	159.900
Number of reflections	37383	2714
<I/σ(I)>	23.59	1.88
Completeness [%]	99.9	100
Redundancy	13.2	13.5
CC(1/2)	1.000	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Reservoir solution: 0.1 M succinate, pH 7.0, 0.2 M Li2SO4, 22.5 % PEG mixture consisting of equal amounts of eight low molecular weight PEGs (PEG 300, PEG 400, PEG 500MME, PEG 550MME, PEG 600, PEG 750MME, PEG 1,000, PEG 1,000MME); Protein solution: 10 mg/ml in 10 mM Tris, pH 8.0, 20 mM NaCl; Drop size: 100 nl + 100 nl (protein + reservoir)