4WHK

A New Class of Peptidomimetics Targeting the Polo-box Domain of Polo-like kinase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	93
Detector technology	CCD
Collection date	2013-05-10
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	37.592, 39.651, 39.942
Unit cell angles	93.73, 97.09, 102.92

Refinement procedure

Resolution	39.460 - 1.800
R-factor	0.161
Rwork	0.159
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hih
RMSD bond length	0.020
RMSD bond angle	1.981
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.035	0.025	0.129
Total number of observations	47511
Number of reflections	20085
<I/σ(I)>	20.6
Completeness [%]	97.1	95.6	96
Redundancy	2.4	2.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.4M K-Na tartrate