4WHH

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	2014-04-19
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	57.927, 58.300, 66.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.910 - 1.900
R-factor	0.1928
Rwork	0.191
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rq7
RMSD bond length	0.018
RMSD bond angle	1.989
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.069	0.043	0.434
Total number of observations	208591
Number of reflections	18067
<I/σ(I)>	15.1
Completeness [%]	97.6	83.8	100
Redundancy	11.5	9.8	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES, 2.0M Ammonium sulfate