8A0N

Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH

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	2021-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	43.008, 63.267, 76.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 1.400
R-factor	0.1777
Rwork	0.176
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zzx
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.760	48.760	1.420
High resolution limit [Å]	1.400	7.660	1.400
Rmerge	0.065	0.027	0.972
Rmeas	0.068	0.028	1.035
Rpim	0.019	0.008	0.341
Total number of observations	531019	3534	15118
Number of reflections	41566	313	1840
<I/σ(I)>	19.4	61.3	2.1
Completeness [%]	99.1	99.9	90.5
Redundancy	12.8	11.3	8.2
CC(1/2)	1.000	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M sodium nitrate, 25% PEG 3350