8Q59

Crystal structure of metal-dependent class II sulfofructose phosphate aldolase from Yersinia aldovae in complex with sulfofructose phosphate (YaSqiA-Zn-SFP)

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	2020-09-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97628
Spacegroup name	C 1 2 1
Unit cell lengths	114.637, 87.739, 91.008
Unit cell angles	90.00, 110.66, 90.00

Refinement procedure

Resolution	48.000 - 2.000
R-factor	0.18807
Rwork	0.187
R-free	0.21151
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.650
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.120	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.097	0.772
Rmeas	0.104	0.832
Rpim	0.039	0.309
Total number of observations	400155	29852
Number of reflections	57013	4182
<I/σ(I)>	11.6	2.6
Completeness [%]	100.0
Redundancy	7	7.1
CC(1/2)	0.997	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	enzyme in 50 mM NaPi buffer pH 7.4 soaked with SFP for 30 seconds in a drop with 0.1 uL protein- 0.2 uL mother liquor, with the reservoir solution containing 1.5 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5, 1% PEG 3,350