9MLT

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid (TSD25 or OFD)

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	2024-06-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	134.013, 134.013, 75.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.440 - 2.105
R-factor	0.2071
Rwork	0.206
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.440	2.200
High resolution limit [Å]	2.105	2.105
Number of reflections	23710	2499
<I/σ(I)>	13.53	0.92
Completeness [%]	93.2
Redundancy	1.1
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM tri-sodium citrate, 25% w/v PEG4000, 200 mM ammonium sulfate, pH 6.0, 6.3, 6.5