8Q57

Crystal structure of class II SFP aldolase from Yersinia aldovae (YaSqiA-Zn-SO4) with bound sulfate ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9795
Spacegroup name	I 1 2 1
Unit cell lengths	90.734, 87.525, 104.312
Unit cell angles	90.00, 107.73, 90.00

Refinement procedure

Resolution	61.010 - 1.700
R-factor	0.18579
Rwork	0.185
R-free	0.20522
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.511
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]	61.500	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.073	1.181
Rmeas	0.079	1.276
Rpim	0.030	0.481
Total number of observations	602617	31344
Number of reflections	85319	4531
<I/σ(I)>	12.9	1.5
Completeness [%]	100.0
Redundancy	7.1	6.9
CC(1/2)	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Protein at 16 mg mL-1 in 50 mM NaPi, 300 mM NaCl buffer pH 7.4, using a drop containing 0.6 uL protein and 0.5 uL mother liquor, the latter comprising 1.5 M ammonium sulfate, 0.1 M NaCl, 0.1 M BIS-TRIS pH 6.5