6KVW

The complex structure of EanB/C339A/C370A and hercynine

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	2019-04-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	87.823, 110.851, 120.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.250
R-factor	0.2182
Rwork	0.217
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.215
Number of reflections	56586	2756
<I/σ(I)>	11.5
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)		0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M bicine/Trizma base pH 8.5, 0.03M of each halide, 10% PEG20k 20% PEG550 MME