8Q5A

Crystal structure of metal-dependent class II sulfofructosephosphate aldolase from Hafnia paralvei HpSqiA-Zn in complex with dihydroxyacetone phosphate (DHAP)

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	2020-08-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97625
Spacegroup name	I 2 2 2
Unit cell lengths	64.605, 87.669, 103.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.000 - 2.800
R-factor	0.21133
Rwork	0.208
R-free	0.27408
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.251
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.220	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.101	0.439
Rmeas	0.105	0.456
Rpim	0.029	0.123
Total number of observations	95222	14614
Number of reflections	7522	1087
<I/σ(I)>	17.7	5.6
Completeness [%]	99.9
Redundancy	12.7	13.4
CC(1/2)	0.997	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	A crystal of the DHAP complex grew from 14 mg mL-1 enzyme in 50 mM Tris buffer pH 7.4 in a drop with 0.15 uL protein to 0.15 uL mother liquor soaked with SFP for 2 min, with the reservoir solution containing 25% PEG 1,500 w/v, 0.1 M SPG (succinic acid, propionate, glycine) buffer pH 7