5HVY

CDK8/CYCC IN COMPLEX WITH COMPOUND 20

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	2012-06-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	72.184, 71.859, 180.821
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.270 - 2.390
R-factor	0.181
Rwork	0.180
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.074
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.410	2.640
High resolution limit [Å]	2.390	2.390
Rmerge	0.074	0.444
Rmeas	0.081	0.022
Total number of observations	207271
Number of reflections	37899	201
<I/σ(I)>	16.17	0.5382
Completeness [%]	95.1	97.3
Redundancy	5.8	6.1
CC(1/2)	0.998	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG 3350 and 0.20 M sodium formate