8JQJ

Crystal structure of carbonyl reductase SSCR mutant 1 from Sporobolomyces Salmonicolor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.329, 52.353, 117.491
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 1.400
R-factor	0.1895
Rwork	0.189
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.809
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.400	1.400
Number of reflections	57468	8875
<I/σ(I)>	15.7
Completeness [%]	93.4	100
Redundancy	9.2
CC(1/2)	0.998	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	HEPES pH 7.5, 25% MPD, 25% PEG 1000 ,25% PEG 3350