8KHQ

Bifunctional sulfoxide synthase OvoA_Th2 in complex with histidine and cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	72.262, 119.114, 412.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.700 - 2.690
R-factor	0.2033
Rwork	0.201
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.498
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	8.340	2.790
High resolution limit [Å]	2.690	7.930	2.690
Rmerge	0.096	0.024	0.828
Rmeas	0.104	0.027	0.895
Number of reflections	99655	4162	15738
<I/σ(I)>	16.46
Completeness [%]	99.7
Redundancy	6.6
CC(1/2)	0.999	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M BICINE, 17.5% PEG 20000, 3% Dextran sulfate sodium salt