8IS0

Carbon Sulfoxide lyase - Y106F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	107.518, 173.275, 82.858
Unit cell angles	90.00, 125.51, 90.00

Refinement procedure

Resolution	34.360 - 3.020
R-factor	0.19915
Rwork	0.197
R-free	0.24047
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.201
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.186	0.148	1.390
Rmeas	0.201	0.159	1.502
Rpim	0.075	0.058	0.564
Total number of observations	164337
Number of reflections	23776	1227	1192
<I/σ(I)>	3.6
Completeness [%]	99.2	100	99.9
Redundancy	6.9	7.5	6.9
CC(1/2)	0.912	0.905	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1M HEPES-Na, pH 7.5, 12% PEG 20000