5I5Z

CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide

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	70.749, 71.282, 171.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.980 - 2.600
R-factor	0.23873
Rwork	0.237
R-free	0.27423
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4f6s
RMSD bond length	0.010
RMSD bond angle	1.224
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.980	2.850
High resolution limit [Å]	2.600	2.600
Rmerge	0.080	0.503
Number of reflections	27530
<I/σ(I)>	17.7
Completeness [%]	97.2	97.2
Redundancy	4.1	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	20% PEG3350, 0.2 M sodium formate, pH 6.9