5XQX

Human CDK8-CYCC in complex with compound 4: N-methyl-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	2012-01-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	69.973, 73.966, 168.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.240 - 2.300
R-factor	0.18955
Rwork	0.188
R-free	0.22186
RMSD bond length	0.012
RMSD bond angle	1.450
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	85.000
High resolution limit [Å]	2.300
Number of reflections	39669
<I/σ(I)>	15
Completeness [%]	100.0
Redundancy	4

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