5TA6

Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 32 2 1
Unit cell lengths	66.303, 66.303, 153.115
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.980 - 2.500
R-factor	0.1827
Rwork	0.179
R-free	0.25980
RMSD bond length	0.007
RMSD bond angle	1.224
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.560
High resolution limit [Å]	2.500	6.160	2.500
Rmerge	0.065	0.032	0.190
Total number of observations	51213
Number of reflections	13099
<I/σ(I)>	12
Completeness [%]	92.7	99.9	57.4
Redundancy	3.9	3.9	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.95 mM succinic acid, 1.7% PEG2000 MME, 0.4 mM zinc acetate, 100 mM HEPES, pH 7.0, temperature 277K