5BNJ

CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	70.787, 71.489, 172.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.270 - 2.640
R-factor	0.2277
Rwork	0.226
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.2.0005)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.270	2.890
High resolution limit [Å]	2.640	2.640
Rmerge	0.081	0.523
Number of reflections	25877
<I/σ(I)>	14.1
Completeness [%]	97.8	98.8
Redundancy	4.2	4.1

Crystallization Conditions

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