8IRY

Carbon Sulfoxide lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	82.314, 90.372, 101.531
Unit cell angles	110.77, 105.95, 103.07

Refinement procedure

Resolution	41.810 - 2.350
R-factor	0.20911
Rwork	0.208
R-free	0.23004
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.979
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	2.380
High resolution limit [Å]	2.340	6.350	2.340
Rmerge	0.045	0.025	0.600
Rmeas	0.064	0.036	0.848
Rpim	0.045	0.025	0.600
Total number of observations	154794
Number of reflections	95080	4638	4659
<I/σ(I)>	7.2
Completeness [%]	93.4	91.3	92.5
Redundancy	1.6	1.6	1.7
CC(1/2)	0.999	0.996	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1M HEPES-Na, pH 7.5, 1M NaCl, 0.1M LiSO4, 10% PEG 1000