1KE6

CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-02-23
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	72.758, 73.781, 54.001
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	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hck
RMSD bond length	0.009
RMSD bond angle	1.400
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	0.052	0.211
Total number of observations	98375 *
Number of reflections	19650
<I/σ(I)>	17.8	11.5
Completeness [%]	96.9	93.9
Redundancy	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 (%)