1P2A

The structure of cyclin dependent kinase 2 (CKD2) with a trisubstituted naphthostyril inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	110
Detector technology	CCD
Collection date	2000-06-09
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	53.645, 71.406, 71.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.208 *
Rwork	0.206
R-free	0.27900 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.071 *
Number of reflections	9514
Completeness [%]	93.8	81.7
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	9	4 *	PEG 3350, ammonium phosphate, bicine, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG3350	10 (%)
3	1	reservoir	ammonium phosphate	0.2 (M)
4	1	reservoir	Bicine	0.1 (M)	pH9.0
5	1	reservoir	beta-mercaptoethanol	2 (%)