1PXN

HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.488
Spacegroup name	P 21 21 21
Unit cell lengths	52.896, 71.709, 70.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.820 - 2.500
R-factor	0.23
Rwork	0.230
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hcl
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.660
High resolution limit [Å]	2.500	2.500
Rmerge	0.089	0.490
Number of reflections	9345
<I/σ(I)>	13.8	2.76
Completeness [%]	96.4	96.7
Redundancy	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	PEG 6000, NA-HEPES, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K