8YQ9

Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB6, NADPH and dUMP

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER TURBO X-RAY SOURCE
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-09-10
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	58.064, 156.496, 164.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.629 - 2.400
Rwork	0.217
R-free	0.29090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.819
Data reduction software	PROTEUM PLUS (Proteum4)
Data scaling software	PROTEUM PLUS (Proteum4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.630	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.135
Number of reflections	59549	5854
<I/σ(I)>	9.1	2
Completeness [%]	99.1	92.5
Redundancy	5.9	5.6
CC(1/2)	0.995	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		297	0.1M Sodium malonate, pH5.0, 14% Polyethylene glycol 4000