6T41

CDK8/Cyclin C in complex with N-(4-chlorobenzyl)isoquinolin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	70.969, 70.687, 170.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.047 - 2.450
R-factor	0.1853
Rwork	0.183
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bnj
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.047	48.047	2.700
High resolution limit [Å]	2.450	15.850	2.450
Rmerge	0.078	0.017	0.434
Rmeas	0.095	0.021	0.532
Total number of observations	88558
Number of reflections	31003	111	7887
<I/σ(I)>	13.37	56.76	2.68
Completeness [%]	96.1	72.1	98.5
Redundancy	2.856	3.162	2.854
CC(1/2)	0.996	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20%(w/v) PEG-3350 and 0.2 M sodium formate