3RQ7

Polo-like kinase 1 Polo box domain in complex with a C6H5(CH2)8-derivatized peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-09-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	35.337, 51.210, 57.963
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	14.800 - 1.550
R-factor	0.1539
Rwork	0.152
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.665
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.814	1.610
High resolution limit [Å]	1.550	1.550
Number of reflections	29160
Completeness [%]	99.8	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PBD protein at 12 mg/mL in 10 mM Tris, pH 8.0, 0.5 M NaCl, 10 mM DTT, 2% DMSO and 2 mM compound 4j was mixed with an equal volume of reservoir solution consisting of 15% (w/v) PEG 3350, 0.1 M glycine, pH 9.0, 300 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K