6WPU

Structure of S-allyl-L-cysteine S-oxygenase from Allium sativum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97910
Spacegroup name	P 31 2 1
Unit cell lengths	139.717, 139.717, 77.873
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	120.998 - 2.084
R-factor	0.1796
Rwork	0.178
R-free	0.20370
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.000	121.000	2.140
High resolution limit [Å]	2.080	9.080	2.080
Rmerge	0.126	0.030	1.673
Rmeas	0.132	0.032	1.765
Rpim	0.039	0.010	0.555
Total number of observations		6868	38452
Number of reflections	101059	706	3905
<I/σ(I)>	15.6	60.7	1.6
Completeness [%]	99.7	100	96.7
Redundancy	11.1	9.7	9.8
CC(1/2)	0.999	0.999	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	1.7 M ammonium sulfate, 0.1 M HEPES pH 7.5, and 0.0025 M NaCl