6TPA

CDK8/CyclinC in complex with drug ETP-50775

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	71.985, 72.339, 189.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.564 - 2.800
R-factor	0.2277
Rwork	0.226
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cei
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.564	2.910
High resolution limit [Å]	2.800	2.800
Number of reflections	24925	1817
<I/σ(I)>	14.5
Completeness [%]	99.5
Redundancy	5.5
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% PEG 3350, 200mM NaFormate, 3% Butanediol