8QLV

Crystal structure of the pneumococcal Substrate-binding protein AliB in complex with Peptide 4

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 PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	49.759, 114.135, 58.977
Unit cell angles	90.00, 107.66, 90.00

Refinement procedure

Resolution	47.410 - 1.490
R-factor	0.14
Rwork	0.138
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.717
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.410	1.520
High resolution limit [Å]	1.490	1.490
Rmerge		0.671
Number of reflections	99634	4851
<I/σ(I)>	17.3
Completeness [%]	97.7
Redundancy	5.4
CC(1/2)	0.999	0.786

Crystallization Conditions

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