1KE7

CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-02-20
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	72.760, 73.780, 54.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.000 - 2.000
R-factor	0.191 *
Rwork	0.191
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hck
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000 *	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.042	0.220
Total number of observations	104211 *
Number of reflections	19360
<I/σ(I)>		3.5
Completeness [%]	95.6	90.8
Redundancy	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	20 *	Shewchuk L., (2000) J. Med. Chem., 43, 133. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	HEPES	20 (mM)
3	1	drop	EDTA	1 (mM)
4	1	reservoir	PEG3340	10 (%)