9DQM

Crystal Structure Pyrophosphate-fructose 6-phosphate 1-phosphotransferase 1 (Pfk1) from Trichomonas vaginalis (AMP bound)

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	2024-07-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 65 2 2
Unit cell lengths	90.584, 90.584, 376.753
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.290 - 2.200
R-factor	0.2138
Rwork	0.211
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.791
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5462: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.020	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.085	1.950
Rmeas	0.086	1.999
Rpim	0.014	0.434
Total number of observations	1689888	84063
Number of reflections	47899	4051
<I/σ(I)>	25	1.7
Completeness [%]	100.0
Redundancy	35.3	20.8
CC(1/2)	0.999	0.685

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. 2mM pyrophosphate added prior to screening. However, only phosphate and AMP were observed in the acitive site. The AMP is likely acquired from the expression host. SS: Clover position A2. Puck: PSL-1510, Cryo: Direct