7MX1

PLK-1 polo-box domain in complex with a high affinity macrocycle synthesized using a novel glutamic acid analog

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	2016-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	57.713, 64.958, 71.674
Unit cell angles	90.00, 101.62, 90.00

Refinement procedure

Resolution	49.130 - 1.640
R-factor	0.1763
Rwork	0.175
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dfw
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.640	3.550	1.650
Rmerge	0.071	0.042	1.158
Rmeas	0.076	0.045	1.249
Rpim	0.028	0.017	0.462
Number of reflections	62431	6355	6220
<I/σ(I)>	7.6
Completeness [%]	99.9	99.4	100
Redundancy	7.4	7.3	7.2
CC(1/2)		0.998	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M. CaCl2, 15% PEG-3350