8JQK

Crystal structure of a carbonyl reductase SSCR mutant from Sporobolomyces Salmonicolor

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	2022-12-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	46.740, 144.600, 48.190
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	39.250 - 1.630
R-factor	0.2333
Rwork	0.231
R-free	0.26860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.100	1.670
High resolution limit [Å]	1.630	1.630
Rmerge	0.166	1.122
Rmeas	0.179	1.200
Rpim	0.064	0.422
Total number of observations	585665	44294
Number of reflections	76825	5612
<I/σ(I)>	11.4	2
Completeness [%]	96.8
Redundancy	7.6	7.9
CC(1/2)	0.996	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 6.5, 3350