9OOI

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and antifolate 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid (OG7 or TSD001)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	134.168, 232.027, 75.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 2.910
R-factor	0.2589
Rwork	0.257
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.615
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	3.010
High resolution limit [Å]	2.910	2.910
Rmerge	0.188	0.279
Number of reflections	25197	2345
<I/σ(I)>	10.5
Completeness [%]	95.8	81.74
Redundancy	1
CC(1/2)		1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	100 mM trisodium citrate, pH 5.4-6.4, 25% w/v PEG4000, 200 mM ammonium sulfate