3UNK

CDK2 in complex with inhibitor YL5-083

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2011-04-17
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	52.950, 72.020, 72.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.744 - 2.100
Rwork	0.180
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pxr
RMSD bond length	0.010
RMSD bond angle	1.305
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	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	0.238
Number of reflections	16682
<I/σ(I)>	21	7
Completeness [%]	99.8	100
Redundancy	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5 mg/mL CDK2 protein, 1.5 mM YL5-83, 5 % (v/v) PEG 3350, 50 mM HEPES/NaOH (pH 7.5), 50 mM phosphate (Na/K, pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 291K