5HBE

CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one

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	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	71.007, 71.115, 173.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.580 - 2.380
R-factor	0.2296
Rwork	0.229
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.155
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.580	2.630
High resolution limit [Å]	2.380	2.380
Rmerge	0.060	0.516
Rmeas	0.068	0.018
Total number of observations	165126
Number of reflections	35972	148
<I/σ(I)>	18.73	3.36
Completeness [%]	99.2	99.6
Redundancy	4.6	4.8

Crystallization Conditions

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