8QLM

Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with Peptide 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	64.204, 108.837, 86.643
Unit cell angles	90.00, 100.05, 90.00

Refinement procedure

Resolution	47.020 - 1.660
R-factor	0.1683
Rwork	0.166
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.020	1.710
High resolution limit [Å]	1.660	1.660
Rmerge	0.075	0.792
Number of reflections	134554	6595
<I/σ(I)>	13.9
Completeness [%]	97.6
Redundancy	6.8
CC(1/2)	0.990	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M Sodium Acetate, 8% 2-Propanol and 21% PEG4000