9VS0

Carbonyl reductase SxPR mutant-Q158AM198G

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 2
Unit cell lengths	80.160, 80.290, 132.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.310 - 1.490
R-factor	0.2325
Rwork	0.232
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.085
Data reduction software	HKL-3000
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.060	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.132
Number of reflections	69646	3351
<I/σ(I)>	13.2
Completeness [%]	99.8
Redundancy	10.8
CC(1/2)		0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Sodium acetate trihydrate 0.1 M TRIS hydrochloride pH 8.5 30% w/v Polyethylene glycol 4,000