9RSL

Crystal structure of a sialic acid binding protein, R113A 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 21 21 21
Unit cell lengths	61.347, 89.404, 151.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.740 - 1.700
Rwork	0.172
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.511
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]	57.740	57.780	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmeas	0.184	0.066	1.018
Rpim	0.049	0.018	0.273
Total number of observations	1253922	63296	61021
Number of reflections	92279	4966	4458
<I/σ(I)>	8.5	26.8	1.4
Completeness [%]	100.0	100	98.3
Redundancy	13.6	12.7	13.7

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