6KTV

The structure of EanB complex with hercynine and persulfided Cys412

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	2018-07-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	88.675, 112.819, 60.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.700 - 2.200
R-factor	0.1715
Rwork	0.170
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ktx
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.199	1.041
Number of reflections	31581	1530
<I/σ(I)>	12.9
Completeness [%]	99.8
Redundancy	12.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M MES/imidazole pH6.5, 0.02M of each alcohol, 10%PEG20k, 20%PEG550MME