8CRH

Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	43.776, 63.624, 167.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.360 - 1.300
R-factor	0.1736
Rwork	0.173
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.410
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.360	1.346
High resolution limit [Å]	1.300	1.300
Rmerge	0.048	0.409
Rmeas	0.050	0.458
Rpim	0.014	0.200
Number of reflections	112746	9094
<I/σ(I)>	19.59	0.8
Completeness [%]	97.0	79.51
Redundancy	11.6	4.9
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M Lithium sulphate, 0.1 M Tris, 27.5% PEG 3350