5HBH

CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide

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	2012-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	70.143, 70.663, 169.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.730 - 2.500
R-factor	0.235
Rwork	0.234
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.370
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.730	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.098	0.510
Rmeas	0.109
Rpim	0.037	0.017
Total number of observations	238730	2939
Number of reflections	29929
<I/σ(I)>	5.6	26.8
Completeness [%]	98.1	97.5
Redundancy	8.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	RESERVOIR SOLUTION : pH 6.90