8JFB

V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), 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	2022-03-23
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.777, 156.233, 167.051
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.320 - 2.650
R-factor	0.215
Rwork	0.211
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.009
RMSD bond angle	1.011
Data scaling software	PROTEUM4
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.320	2.750
High resolution limit [Å]	2.650	2.650
Rmerge	0.114	0.395
Number of reflections	41800	2143
<I/σ(I)>	8.38	2.05
Completeness [%]	93.2
Redundancy	2.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		297	PEG3350, Sodium malonate, pH5.0