8JFD

V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CMOS
Collection date	2022-03-22
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.355, 156.500, 165.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.790 - 2.300
R-factor	0.2051
Rwork	0.202
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	PROTEUM PLUS
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]	16.790	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.098	0.341
Number of reflections	65837	6366
<I/σ(I)>	9.49
Completeness [%]	98.2
Redundancy	2.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	297	PEG 4000, sodium malonate