2C5Y

DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-03-15
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	53.274, 70.893, 71.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.000 - 2.250
R-factor	0.172
Rwork	0.168
R-free	0.29500
Structure solution method	OTHER
RMSD bond length	0.012
RMSD bond angle	2.789
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	CrystalClear ((MSC/RIGAKU))
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.100	0.510
Number of reflections	21637
<I/σ(I)>	5.7	1.8
Completeness [%]	98.3	99.1
Redundancy	2.47	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	PEG 3350, NAF, PH 7.0, VAPOUR DIFFUSION, HANGING DROP, TEMPERATURE 277K