3TI1

CDK2 in complex with SUNITINIB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2011-05-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.560, 71.940, 72.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.779 - 1.990
Rwork	0.205
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fin
RMSD bond length	0.008
RMSD bond angle	1.222
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	1.990	1.990
Rmerge	0.077	0.382
Number of reflections	19765
<I/σ(I)>	24.9	5.3
Completeness [%]	99.8	100
Redundancy	6.4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5 mg/mL CDK2 protein, 1.5 mM Sunitinib, 15% (v/v) PEG 3350, 50 mM HEPES/NaOH (pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 291K