9Y7R

Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1283 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)	0.92091
Spacegroup name	P 21 21 21
Unit cell lengths	64.623, 72.224, 105.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.330 - 2.130
R-factor	0.18454
Rwork	0.182
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.511
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.330	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.051	0.571
Rmeas		0.807
Rpim	0.051
Number of reflections	28377	2293
<I/σ(I)>	9.7	1.3
Completeness [%]	100.0	100
Redundancy	1.9	1.9
CC(1/2)	0.998	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	30% PEG 3,350 0.2M LiSO4 0.1M Pipes, pH 6.5