5D1J

CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH N-[5-[[[5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL] METHYL]THIO]-2-THIAZOLYL]-4-PIPERIDINECARBOXAMIDE (BMS-387032)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2000-06-26
Detector	MAR CCD 165 mm
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	53.724, 72.778, 72.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.800 - 1.800
R-factor	0.2028
Rwork	0.201
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.800
Rmerge	0.075
Number of reflections	27231
<I/σ(I)>	39.8
Completeness [%]	94.4
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		316	35% poly(ethylene glycol) 5000 monomethyl ester, 0.2 M ammonium acetate, 0.1 M HEPES, pH 7.0,