8YQ8

Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB8, 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	2022-03-24
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.763, 156.410, 165.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.096 - 2.100
Rwork	0.195
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.834
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]	26.100	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.487
Number of reflections	88097	4534
<I/σ(I)>	13.5	2.4
Completeness [%]	99.3	100
Redundancy	5.9	4.7
CC(1/2)	0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	297	0.1 M Sodium acetate, pH 4.6, 0.2 M Ammonium acetate, 12% Polyethylene glycol 4000