33FE

Crystal Structure of the beta-Glucosidase BglA9 in Complex with the Inhibitor Conduritol B Epoxide

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	2026-07-01
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 31
Unit cell lengths	99.441, 99.441, 67.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.130 - 1.740
Rwork	0.153
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (REFMACAT 0.4.126))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.130	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.068	0.518
Number of reflections	70789	4135
<I/σ(I)>	4.1	1.1
Completeness [%]	92.0
Redundancy	2.2
CC(1/2)	0.991	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289.15	Drop setup: 200 nl Protein + 200 nl Condition + 50 nl Seeding stock Protein: 7 mg/ml in 50 mM Tris-HCl, 300 mM NaCl, pH 7.5, premixed with 5x molar excess of Conduritol beta-epoxide (CBE) Condition: 0.2 M NaCl, 0.1 M MES, 45 % v/v Pentaerythritol propoxylate (5/4 PO/OH), pH 6.0