9JX4

Crystal Structure of an aldehyde-alcohol dehydrogenase in complex with metformin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2024-09-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 31 2 1
Unit cell lengths	98.510, 98.510, 99.327
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.670 - 2.200
R-factor	0.2171
Rwork	0.213
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.887
Data reduction software	xia2
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	25787	1502
<I/σ(I)>	4.7
Completeness [%]	90.0
Redundancy	4.7
CC(1/2)	0.915	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% (w/v) PEG 6000, 100 mM Citric acid/ Sodium hydroxide pH 5.0