7C2O

Crystal structure of the R-specific Carbonyl Reductase from Candida parapsilosis ATCC 7330 without DTT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	65.392, 100.950, 115.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.130 - 2.900
R-factor	0.2438
Rwork	0.238
R-free	0.29580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oaq
RMSD bond length	0.003
RMSD bond angle	0.491
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.130	2.980
High resolution limit [Å]	2.900	2.900
Rmeas	0.170
Number of reflections	17471	2331
<I/σ(I)>	8.44	1.66
Completeness [%]	99.3	96.1
Redundancy	3.86	3.67
CC(1/2)	0.990	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22.5%(w/v) PEG 4000, 0.1M HEPES pH 7.5, 8% isopropanol