9QR4

InlB392_T336Y: T336Y 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 PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	44.920, 149.170, 220.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.130 - 1.600
R-factor	0.174
Rwork	0.173
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.865
Data reduction software	XDS (VERSION Jun 1, 2017 BUILT=20170923)
Data scaling software	XSCALE (VERSION Jan 10, 2022 BUILT=20220220)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.640
High resolution limit [Å]	1.600	1.600
Rmeas	0.072	1.592
Number of reflections	192399	13816
<I/σ(I)>	19.04	2
Completeness [%]	98.0	96.4
Redundancy	13.33	12.46
CC(1/2)	0.999	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	Reservoir solution: MORPHEUS Screen, Condition F3: 0.1 M mixture of imidazole and MES (acid) pH 6.5, 10% PEG4000, 20% glycerol, 0.02 M of each monosaccaharide: D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, N-acetyl-D-glucosamine. Protein buffer: 10 mM Tris pH 8.0, 20 mM NaCl. Protein concentration: 10 mg/ml. Drop size: 1 ul protein + 1 ul reservoir.