7A5X

Two copies of the catalytic domain of NanA sialidase from Streptococcus pneumoniae juxtaposed in the P212121 space group, in complex with DANA derivatized with a PEG linker on the glycerol group.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	49.203, 96.741, 226.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.600 - 1.940
R-factor	0.1912
Rwork	0.189
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ya5
RMSD bond length	0.015
RMSD bond angle	1.346
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.600	2.060
High resolution limit [Å]	1.940	1.940
Rmerge	0.161	0.163
Rmeas	0.171	0.173
Number of reflections	80186	12318
<I/σ(I)>	10.02	1.11
Completeness [%]	99.3	95.7
Redundancy	8.43	8.6
CC(1/2)	0.997	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2M Ammonium sulfate, 0.1M Tris pH=8,5 35% w/v PEG 3350