9Y7U

Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1282 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)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	63.323, 73.567, 93.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.220 - 1.650
Rwork	0.151
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.318
Data reduction software	AutoProcess
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.220	34.220	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.032	0.008	0.691
Rmeas	0.045	0.011	0.977
Rpim	0.032	0.008	0.691
Number of reflections	50319	376	2501
<I/σ(I)>	10.6	31.6	1.1
Completeness [%]	94.7	97.7	96.4
Redundancy	1.9	1.6	1.9
CC(1/2)	0.999	1.000	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	28% PEG 3,350, 0.2M LiSO4, 0.1M Tris pH 8.5