8E4F

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00
Spacegroup name	P 63 2 2
Unit cell lengths	133.877, 133.877, 75.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.610 - 2.470
R-factor	0.212
Rwork	0.211
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fzj
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.610	29.610	2.540
High resolution limit [Å]	2.470	11.050	2.470
Rmerge	0.164	0.055	1.006
Rmeas	0.167	0.056	1.021
Rpim	0.027	0.010	0.170
Total number of observations	571238	6302	34952
Number of reflections	14828	198	1039
<I/σ(I)>	24.8	64.5	4.5
Completeness [%]	99.7	95	96.4
Redundancy	38.5	31.8	33.6
CC(1/2)	0.999	1.000	0.896

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 PEG 4000, and 200 mM ammonium sulfate