31AO

A. niger ManA in covalent complex with pseudotrisaccharide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-05-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	67.040, 68.226, 73.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.948 - 1.419
Rwork	0.180
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.692
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.128))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.950	1.440
High resolution limit [Å]	1.419	1.420
Number of reflections	64027	3093
<I/σ(I)>	4.6
Completeness [%]	99.9
Redundancy	5.9	6
CC(1/2)	0.988	0.209

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Tris pH 7.8 2.2 M Ammonium Sulfate