6S8L

Structure, Thermodynamics, and Kinetics of Plinabulin Binding to two Tubulin Isotypes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-19
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	73.630, 91.200, 82.640
Unit cell angles	90.00, 97.49, 90.00

Refinement procedure

Resolution	45.600 - 1.801
R-factor	0.2179
Rwork	0.215
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.721
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.600	1.865
High resolution limit [Å]	1.801	1.801
Rmerge	0.143	1.894
Rmeas	0.155
Rpim	0.061	0.823
Number of reflections	98394	5181
<I/σ(I)>	11.04	1.29
Completeness [%]	93.3	52.11
Redundancy	6.6	6.3
CC(1/2)	0.996	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	100 mM Bis-TrisMethane, pH 5.5, supplemented with 200 mM ammonium sulfate and 25% PEG3350