9MLM

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-methoxyphenyl]acetic acid (TSD10 or OED)

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	2024-08-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	133.496, 133.496, 75.317
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.370 - 1.790
R-factor	0.2191
Rwork	0.217
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.897
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]	33.370	1.840
High resolution limit [Å]	1.790	1.790
Number of reflections	37923	6434
<I/σ(I)>	10.55	0.7
Completeness [%]	88.0
Redundancy	1.1
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	5% w/v PEG4000, 200 mM ammonium sulfate, pH 6.0, 6.3, 6.5