9R8C

CRYSTAL STRUCTURE OF WILD-TYPE PLK1 KINASE DOMAIN IN COMPLEX WITH THIAZOLIDINONE INHIBITOR COMPOUND 1 AND A SELECTIVE DARPIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.037
Spacegroup name	P 21 21 21
Unit cell lengths	62.605, 135.302, 136.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.128 - 2.243
Rwork	0.188
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.352
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	SCALA
Phasing software	PHASER (1.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.160	2.380
High resolution limit [Å]	2.240	2.240
Rmeas	0.084	1.118
Number of reflections	233157	28100
<I/σ(I)>	14.6	1.2
Completeness [%]	97.9	90.7
Redundancy	4.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	303	0.1 M TRIS-HCL PH 8.0, 8% PEG 5000 MME, 0.01 M EDTA SODIUM SALT