1IA8

THE 1.7 A CRYSTAL STRUCTURE OF HUMAN CELL CYCLE CHECKPOINT KINASE CHK1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	45.200, 65.700, 58.100
Unit cell angles	90.00, 93.90, 90.00

Refinement procedure

Resolution	7.000 - 1.700
Rwork	0.216
R-free	0.23500
Structure solution method	MIR
Starting model (for MR)	Cdk2
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.032 *	0.181 *
Total number of observations	162012 *
Number of reflections	35032 *
<I/σ(I)>	29.9	9
Completeness [%]	93.7	88.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	286	13%PEG8k, 0.15M (NH4)2SO4, 0.1M NaCacodylate, and 2% glycerol., pH 6.8, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	13 (%)
2	1	reservoir	ammonium sulfate	0.15 (M)
3	1	reservoir	Na cacodylate	0.1 (M)
4	1	reservoir	glycerol	2 (%)