9R3Q

The structure of Aspergillus fumigatus phosphoglucose isomerase in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	84.651, 84.651, 232.501
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.700 - 2.120
R-factor	0.17375
Rwork	0.171
R-free	0.21716
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.488
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (8.0.004)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.930	2.180
High resolution limit [Å]	2.120	2.120
Number of reflections	49009	3833
<I/σ(I)>	33.2
Completeness [%]	99.7
Redundancy	26.3
CC(1/2)	1.000	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.4 M citrate, 0.1 M Hepes-NaOH pH 7.5