9RY2

Crystal structure of a sialic acid binding protein, R113K:G213Q:Q216N mutant, from Streptococcus pneumoniae bound to Neu5Ac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	79.359, 61.485, 89.296
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	67.033 - 2.001
Rwork	0.204
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.696
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.033	67.070	2.040
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.270
Rmeas	0.292	0.093	1.253
Rpim	0.109	0.035	0.465
Total number of observations		20393	19364
Number of reflections	55915	2916	2708
<I/σ(I)>	6.2	19.7	1.4
Completeness [%]	99.9	100	97.2
Redundancy	7	7	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M Sodium citrate, pH 5 3.2 M Ammonium sulphate