9ONI

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and methotrexate (MTX)

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	2024-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 63 2 2
Unit cell lengths	133.586, 133.586, 76.198
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.410 - 2.440
R-factor	0.2286
Rwork	0.226
R-free	0.28690
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.782
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.410	2.530
High resolution limit [Å]	2.440	2.440
Rmerge	0.045	0.405
Rpim	0.045	0.405
Number of reflections	15368	168
<I/σ(I)>	10.77	1.6
Completeness [%]	86.9
Redundancy	1.1
CC(1/2)	1.000	0.555

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