6NO2

ADP bound to K114bD mutant ATP-grasp fold of Blastocystis hominis succinyl-CoA synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	114.021, 77.748, 77.112
Unit cell angles	90.00, 125.17, 90.00

Refinement procedure

Resolution	54.544 - 2.159
R-factor	0.2231
Rwork	0.222
R-free	0.25100
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.560	54.560	2.220
High resolution limit [Å]	2.159	9.660	2.160
Rmerge	0.089	0.041	0.592
Number of reflections	29604
<I/σ(I)>	7.3
Completeness [%]	99.8	99.2	99.8
Redundancy	3.2	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	12% w/v PEG3350, 100 mM MES, pH 5.3, 225 mM ammonium tartrate, pH 8