9R8B

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	61.072, 136.899, 140.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.540 - 2.200
R-factor	0.19067
Rwork	0.188
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.735
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	SCALA
Phasing software	PHASER (1.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.540	2.330
High resolution limit [Å]	2.200	2.200
Rmeas	0.059	0.886
Number of reflections	56436	8825
<I/σ(I)>	13.8
Completeness [%]	92.5	90.7
Redundancy	2.9	2.7

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 AT 303 K.