9NSR

Crystal structure of bifunctional farnesyl/geranylgeranyl pyrophosphate synthase (FPPS/GGPPS) from Plasmodium falciparum in complex with MMV019313

This is a non-PDB format compatible entry.

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	2024-03-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 42 21 2
Unit cell lengths	70.689, 70.689, 203.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.880 - 3.250
R-factor	0.2533
Rwork	0.251
R-free	0.29470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.441
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]	50.000	3.510
High resolution limit [Å]	3.240	3.250
Rmerge	0.241	1.961
Rmeas	0.249	2.020
Rpim	0.060	0.480
Number of reflections	8801	1759
<I/σ(I)>	10.1
Completeness [%]	99.9
Redundancy	16.4	17.4
CC(1/2)	0.999	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Grid Salt HT D2: 1.5 M Sodium malonate pH 6.0. PlfaA.01374.a.BC1.PS38722 at 25 mg/mL. His tag cleaved with 3C protease. 2mM MMV019313 added prior to crystallization, plate 13887 well D2 drop 2, Puck: PSL2016, Cryo: 2.5M sodium malonate pH 6.0.