9QR5

InlB392_V333E: V333E variant of Listeria monocytogenes InlB (internalin B) residues 36-392

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	2018-06-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.410, 90.770, 99.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.380 - 1.450
R-factor	0.1562
Rwork	0.155
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.190
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 (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.490
High resolution limit [Å]	1.450	1.450
Rmeas	0.077	1.338
Number of reflections	67167	4910
<I/σ(I)>	17.81	1.95
Completeness [%]	100.0	99.9
Redundancy	12.95	11.91
CC(1/2)	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Reservoir solution: PEG Smear Screen Medium Molecular Weight, Condition E1: 0.1 M HEPES pH 7.5, 22.5% PEG medium molecular weight (MMW) mixture consisting of PEG1500, PEG2000, PEG2000MME, PEG3000, PEG3350, PEG4000, PEG5000MME. Protein Buffer: 10 mM Tris pH 8.0, 20 mM NaCl. Drop size: 200 nl protein + 100 nl reservoir.