3PY1

CDK2 ternary complex with SU9516 and ANS

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	2010-10-21
Detector	RIGAKU
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	53.350, 70.190, 71.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.580 - 2.050
R-factor	0.199
Rwork	0.199
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pw2
RMSD bond length	0.010
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS (1.2)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.044	0.044
Number of reflections	17189
<I/σ(I)>	23	4.8
Completeness [%]	98.7	99.5
Redundancy	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5 mg/mL CDK2, 1.5 mM SU9516, 15% (v/v) PEG3350, 50 mM HEPES/NaOH, soaked for 24 hrs in 15 mM ANS, 2 mM SU9516, 50 mM HEPES, 50 mM Na/K phosphate, 7.5% (v/v) PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K