2F2C

X-ray structure of human CDK6-Vcyclinwith the inhibitor aminopurvalanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	71.517, 71.517, 449.297
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.24071
Rwork	0.238
R-free	0.30144
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.366
Data reduction software	HKL-2000
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.880
High resolution limit [Å]	2.780	2.780
Number of reflections	17833
<I/σ(I)>	15.4
Completeness [%]	96.8	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	50 mM Tris/HCl pH 8.0, 0.1 M CaOAc, 13% PEG 3350, 10 mM DTT, 0.1M sulfobetaine, 1mM inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 293K