5TA8

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	2007-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 32 2 1
Unit cell lengths	67.364, 67.364, 151.918
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.310 - 2.600
R-factor	0.1847
Rwork	0.181
R-free	0.24670
RMSD bond length	0.006
RMSD bond angle	1.086
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.660
High resolution limit [Å]	2.600	6.410	2.600
Rmerge	0.079	0.040	0.247
Total number of observations	63440
Number of reflections	9764
<I/σ(I)>	12.6
Completeness [%]	75.9	96.9	28.1
Redundancy	6.5	7.2	3.9

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