6AX4

Plk-1 polo-box domain in complex with histidine N(tau)-cyclized Macrocycle 5b.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	35.449, 51.294, 58.034
Unit cell angles	90.00, 100.84, 90.00

Refinement procedure

Resolution	17.408 - 1.450
R-factor	0.1338
Rwork	0.132
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dfw
RMSD bond length	0.009
RMSD bond angle	1.048
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.408	100.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.066	0.041	0.628
Rmeas	0.073	0.046	0.709
Rpim	0.031	0.020	0.326
Total number of observations	196289
Number of reflections	36144	1825	1797
<I/σ(I)>	8.6
Completeness [%]	99.4	96.9	99.1
Redundancy	5.4	5.3	4.6
CC(1/2)		0.997	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Well solution: 0.2 M Calcium Chloride, 12.5% PEG-3350 Protein: 10 mg/ml PBD-macrocycle complex in 0.5 M Sodium Chloride, 10 mM TRIS pH 8.0, 0.4 M ammonium acetate 1:1 mix of protein complex and well solution