6KTW

structure of EanB 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	2018-05-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	88.456, 112.038, 60.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.139 - 1.931
R-factor	0.1555
Rwork	0.153
R-free	0.19270
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	1.970
High resolution limit [Å]	1.900	1.940
Number of reflections	45192	2205
<I/σ(I)>	11.3
Completeness [%]	99.8
Redundancy	10.3
CC(1/2)	0.866	0.278

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