9VII

Crystal structure of fused glycerol dehydratase A177M variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	I 21 21 21
Unit cell lengths	155.940, 155.900, 378.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.250 - 3.560
R-factor	0.2602
Rwork	0.258
R-free	0.30780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.072
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.250	3.687
High resolution limit [Å]	3.560	3.560
Rmerge	0.614
Number of reflections	55213	5454
<I/σ(I)>	5.82
Completeness [%]	98.9
Redundancy	12.8
CC(1/2)	0.986	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	100mM HEPES (pH7.5), 20% (w/v) PEG 8000, 200mM Ammonium sulfate, 10% (v/v) 2-propanol