1OIT

Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	53.466, 72.239, 72.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.300 - 1.600
R-factor	0.22661
Rwork	0.226
R-free	0.25500 *
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.300	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.035 *	0.578
Total number of observations	179548 *
Number of reflections	33885
<I/σ(I)>	17.8	1.5
Completeness [%]	80.7	38.8
Redundancy	2.1	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.4 *	20 *	Lawrie, A.M., (1997) Nature Struct. Biol., 4, 796. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop		15 (mM)
3	1	drop	HEPES	10 (mM)	pH7.4
4	1	reservoir		50 (mM)
5	1	reservoir	PEG4000	10 (%)
6	1	reservoir	HEPES	0.1 (M)	pH7.4