9MDT

Crystal Structure Pyrophosphate-fructose 6-phosphate 1-phosphotransferase 1 (Pfk1) from Trichomonas vaginalis (ATP/Pyrophosphate 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	87.109, 87.109, 478.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.160
R-factor	0.2029
Rwork	0.202
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.603
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]	49.290	2.220
High resolution limit [Å]	2.160	2.160
Rmerge	0.131	2.120
Rmeas	0.133	2.164
Rpim	0.026	0.433
Total number of observations	2652128	180151
Number of reflections	100652	7293
<I/σ(I)>	21.8	1.7
Completeness [%]	100.0
Redundancy	26.3	24.7
CC(1/2)	1.000	0.371

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. Overnight soak in 5 mM ATP and 5 mM Pyrophosphate. plate Liu-S-143 AB34. Puck: PSL-0309, Cryo: Direct