5JQ8

Crystal structure of CDK2 in complex with inhibitor ICEC0943

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.670, 71.670, 71.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.790 - 1.940
R-factor	0.19685
Rwork	0.194
R-free	0.25976
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ns9
RMSD bond length	0.023
RMSD bond angle	2.082
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.790	2.050
High resolution limit [Å]	1.940	1.940
Rmerge	0.055	0.307
Number of reflections	20808
<I/σ(I)>	10.6	2.5
Completeness [%]	98.7	96.5
Redundancy	2.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	0.1M AMMONIUM ACETATE, PH 7.8, 6% PEG 3350