8U9I

Pasteurella multocida alpha2,3/2,6 sialyltransferase D141N bound to CMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-10-05
Detector	RAYONIX MX-225
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	63.916, 60.947, 96.168
Unit cell angles	90.00, 101.63, 90.00

Refinement procedure

Resolution	28.990 - 1.550
R-factor	0.1808
Rwork	0.179
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	90863	4510
<I/σ(I)>	17.63
Completeness [%]	86.1
Redundancy	3.9
CC(1/2)	1.000	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Hanging drop; PMSTD141N (10mg/mL) in 20 mM Tris pH 7.5 was combined with reservoir buffer (100mM HEPES pH 7.5, 100mM NaCl, 23% PEG3350, 0.4% TritonX-100) at a 1:1 ratio to form 3 uL drops.