9Y7S

Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1051 (R-form) and NADPH

This is a non-PDB format compatible entry.

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	2024-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97932
Spacegroup name	P 21 21 21
Unit cell lengths	64.018, 69.757, 112.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.970 - 1.900
R-factor	0.16586
Rwork	0.163
R-free	0.22999
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.511
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.970	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.114	2.383
Rmeas	0.123	2.578
Rpim	0.046	0.945
Total number of observations		20085
Number of reflections	36195	3189
<I/σ(I)>	9.6	0.7
Completeness [%]	89.5
Redundancy	6.7	6.3
CC(1/2)	0.998	0.293

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	28% PEG3,350 0.2M LiSO4 0.1M Tris, pH 8.5