9S0L

Crystal structure of a sialic acid binding protein, F87A mutant, from Streptococcus pneumoniae bound to Neu5Ac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	79.719, 61.700, 89.648
Unit cell angles	90.00, 106.44, 90.00

Refinement procedure

Resolution	67.388 - 1.700
Rwork	0.185
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.533
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.390	67.440	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.116	0.046	0.635
Rmeas	0.125	0.050	0.711
Number of reflections	92071	4786	4371
<I/σ(I)>	9.3	36.7	0.8
Completeness [%]	99.8	100	95
Redundancy	6.8	6.7	5
CC(1/2)	0.996	0.998	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	293	0.1M NaCit, 3.6M ammonium sulfate, pH 5.4, 3% glycerol