6YVI

EED in complex with a cyano-benzofuran

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	85.888, 86.528, 97.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.360 - 2.260
R-factor	0.185
Rwork	0.182
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sfb
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.360	2.500
High resolution limit [Å]	2.260	2.260
Number of reflections	23221	1161
<I/σ(I)>	7.7	1.4
Completeness [%]	92.3
Redundancy	6.4
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15M CaCl2, 18% PEG 3350, 0.1M PCPT pH 8.3