9VXK

Crystal structure of ketone reductase from Streptomyces bottropensis

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	2025-04-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 61 2 2
Unit cell lengths	74.599, 74.599, 290.865
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.230 - 2.061
R-factor	0.226
Rwork	0.225
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.761
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.600	2.170
High resolution limit [Å]	2.060	2.060
Rmerge	0.243
Rmeas	0.248
Rpim	0.043
Number of reflections	30888	4363
<I/σ(I)>	12.9
Completeness [%]	100.0
Redundancy	33.3
CC(1/2)	0.993	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.2M Sodium chloride 0.1M Tris-HCl pH8.5 25% w/v PEG3350