1KE8

CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-06-02
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	72.530, 74.040, 54.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 2.000
R-factor	0.187 *
Rwork	0.187
R-free	0.22800
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	0.060	0.220
Total number of observations	44454 *
Number of reflections	17232
<I/σ(I)>	18
Completeness [%]	85.0 *	75
Redundancy	5	4

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 (%)