9MF6

Crystal Structure of Pyrophosphate-fructose 6-phosphate 1-phosphotransferase 1 (Pfk1) from Trichomonas vaginalis (ADP/5-O-phosphono-alpha-D-ribofuranose complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-28
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 43 21 2
Unit cell lengths	86.960, 86.960, 473.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.960 - 2.650
R-factor	0.2104
Rwork	0.208
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.512
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5533)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.960	2.730
High resolution limit [Å]	2.650	2.650
Rmerge	0.096	1.597
Rmeas	0.100	1.658
Rpim	0.028	0.445
Total number of observations	690768	60604
Number of reflections	54628	4410
<I/σ(I)>	15.1	1.8
Completeness [%]	100.0
Redundancy	12.6	13.7
CC(1/2)	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus A4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, pH 6.5, 30 mM MgCl2 and 30 mM CaCl2. TrvaA.00429.d.B1.PW39248 at 25 mg/mL. 5 hour soak in 2 mM ADP and 5-O-phosphono-alpha-D-ribofuranose in crystallant. plate Liu-S-143 AB34. Puck: PSL-0412, Cryo: Direct