9RSI

Crystal structure of a sialic acid binding protein 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	2023-09-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	79.742, 61.782, 89.603
Unit cell angles	90.00, 106.39, 90.00

Refinement procedure

Resolution	67.453 - 1.800
Rwork	0.163
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.600
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.453	67.360	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.200	0.061	1.281
Rmeas	0.217	0.066	1.384
Rpim	0.082	0.024	0.520
Total number of observations		4539	31855
Number of reflections	77720	673	4604
<I/σ(I)>	6.4	16.3	1.4
Completeness [%]	100.0	99.8	100
Redundancy	7	6.7	6.9
CC(1/2)	0.992	0.997	0.717

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