1PXO

HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine

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	53.489, 71.987, 72.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.990 - 1.960
R-factor	0.217
Rwork	0.217
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hcl
RMSD bond length	0.006
RMSD bond angle	1.300
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]	15.000	2.070
High resolution limit [Å]	1.960	1.960
Rmerge	0.059	0.165
Number of reflections	20604
<I/σ(I)>	22.4	7.7
Completeness [%]	99.4	99.9
Redundancy	10.97

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