8BJT

Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99991
Spacegroup name	P 32 2 1
Unit cell lengths	66.932, 66.932, 154.963
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.290 - 2.188
R-factor	0.2032
Rwork	0.200
R-free	0.25470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rku
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.290	2.507
High resolution limit [Å]	2.188	2.188
Rmeas	0.053	0.690
Rpim	0.029	0.312
Number of reflections	7568	377
<I/σ(I)>	11.8	2
Completeness [%]	83.3
Redundancy	2.9	4.6
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	16% w/v PEG4000, 0.1 M Na citrate pH 6.50, 0.6 M Mg acetate, 0.0003 M Zn acetate