4YJ2

Crystal structure of tubulin bound to MI-181

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	104.830, 157.650, 181.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.718 - 2.600
R-factor	0.1925
Rwork	0.188
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o2b
RMSD bond length	0.003
RMSD bond angle	0.551
Data reduction software	XDS (January 10, 2014)
Data scaling software	XSCALE (January 10, 2014)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.720	11.630	2.670
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.076	0.024	1.108
Rmeas	0.082	0.026	1.205
Number of reflections	92610	2001	6771
<I/σ(I)>	17.79	63.61	1.64
Completeness [%]	99.8	100	99.1
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	298	100 mM MES/imidazole, 30 mM CaCl2, 30 mM MgCl2, 6% (w/v) PEG 4000, 7% glycerol CRYO Paratone-N oil