5XS2

CDK8-CYCC IN COMPLEX WITH COMPOUND 17:3-chloro-4-(4-pyridyl)-1H-pyrrole-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	69.802, 76.173, 166.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 2.040
R-factor	0.19719
Rwork	0.196
R-free	0.22512
RMSD bond length	0.011
RMSD bond angle	1.374
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.040
Number of reflections	57169
<I/σ(I)>	16
Completeness [%]	99.7
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.05M MgCl, 0.1M MES pH 6.5, 10% Iso-propanol, 5% PEG4K