8V31

Structure of Alistipes sp. 3-Keto-2-hydroxy-glucal-hydratase AL2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.18085
Spacegroup name	P 31 2 1
Unit cell lengths	95.088, 95.088, 159.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.540 - 2.650
Rwork	0.197
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.654
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.540	47.540	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.142	0.024	2.057
Rmeas	0.150	0.025	2.176
Rpim	0.047	0.008	0.704
Number of reflections	24911	24911	3236
<I/σ(I)>	22.9
Completeness [%]	99.9
Redundancy	18.9	16.8	18.5
CC(1/2)	0.999	1.000	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.2 M Magnesium Chloride, 25% PEG 3350, 0.1 M Bis-Tris methane pH 5.5