9UEE

Crystal structure of (R)-carbonyl reductase mutant I51L/Y61F/D147E from Candida Parapsilosis in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	86.628, 108.928, 148.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.380 - 2.500
R-factor	0.2116
Rwork	0.210
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.753
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.1_3469)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.380	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.120
Number of reflections	48999	4870
<I/σ(I)>	16.55
Completeness [%]	99.0	99.98
Redundancy	12.5
CC(1/2)	0.999	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Sodium malonate pH 5.0, 12% w/v Polyethylene glycol 3,350, 6% 2-Propanol