3FZ1

Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.717, 71.709, 72.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.660 - 1.900
R-factor	0.212
Rwork	0.210
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aq1
RMSD bond length	0.009
RMSD bond angle	1.210
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.040	0.017	0.334
Number of reflections	22384
<I/σ(I)>	29.843
Completeness [%]	99.0	96	98.9
Redundancy	4.2	4.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	CDK-1 at 2.5 mg/ml is equilibrated against a well solution containing 14% PEG 4000, 50 mM ammonium acetate, 50 mM Hepes pH 7.5, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 291K