9MED

Crystal Structure Pyrophosphate-fructose 6-phosphate 1-phosphotransferase 1 (Pfk1) from Trichomonas vaginalis (AMP/beta-D-Glucose-6-phosphate 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	86.875, 86.875, 475.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.570 - 2.620
R-factor	0.1944
Rwork	0.192
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.649
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5508)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.090	2.690
High resolution limit [Å]	2.620	2.620
Rmerge	0.099	1.384
Rmeas	0.103	1.437
Rpim	0.028	0.385
Total number of observations	732317	56331
Number of reflections	56602	4077
<I/σ(I)>	21.8	2
Completeness [%]	100.0
Redundancy	12.9	13.8
CC(1/2)	0.999	0.558

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 AMP and beta-D-Glucose-6-phosphate in crystallant. plate Liu-S-143 AB34. Puck: PSL-0415, Cryo: Direct