8WGM

Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-09-08
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	58.355, 156.283, 165.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.320 - 2.150
R-factor	0.1912
Rwork	0.190
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data scaling software	PROTEUM PLUS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.320	2.227
High resolution limit [Å]	2.150	2.150
Rmerge		0.672
Number of reflections	157173	8138
<I/σ(I)>	11.9	1.9
Completeness [%]	99.7
Redundancy	6.15	4.65
CC(1/2)	0.997	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	297	0.1M Na malonate, 17% PEG3350