6KTZ

The complex structure of EanB/C412S with hercynine

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	2018-12-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	88.240, 111.090, 60.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.100 - 2.000
R-factor	0.1763
Rwork	0.174
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.166
Number of reflections	40763	2946
<I/σ(I)>	9.1
Completeness [%]	99.8
Redundancy	8.5
CC(1/2)		0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M MES/imidazole pH7.5, 0.03M of each halide, 10%PEG20k, 20%PEG550MME