3PXZ

CDK2 ternary complex with JWS648 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	2010-06-18
Detector	RIGAKU
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	53.090, 69.640, 72.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.700
R-factor	0.214
Rwork	0.214
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pw2
RMSD bond length	0.009
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	1.750
High resolution limit [Å]	1.700	1.700
Rmerge	0.029	0.217
Number of reflections	30104
<I/σ(I)>	27	2.4
Completeness [%]	99.3	98.3
Redundancy	3.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5 mg/mL CDK2, 3 mM JWS648, 15% (v/v) PEG3350, 50 mM HEPES/NaOH, soaked for 24 hrs in 15 mM ANS, 2 mM JWS648, 50 mM HEPES, 50 mM Na/K phosphate, 7.5% (v/v) PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K