3KB7

Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.071568
Spacegroup name	P 32 2 1
Unit cell lengths	67.352, 67.352, 154.109
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.320 - 2.500
R-factor	0.21211
Rwork	0.208
R-free	0.30317
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house available PLK1 crystal structure
RMSD bond length	0.013
RMSD bond angle	1.657
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.328	77.150	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.121	0.042	0.583
Total number of observations		2539	11100
Number of reflections	14659
<I/σ(I)>	12.3	8.7	1.3
Completeness [%]	99.9	99.9	100
Redundancy	5.2	4.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	1.2M Na/K tartrate, 25mM Zn acetate, 0.1M MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K