7E4R

Crystal structure of tubulin in complex with D-DM1-SMe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97908
Spacegroup name	P 21 21 21
Unit cell lengths	104.982, 157.229, 182.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.452 - 2.597
R-factor	0.2246
Rwork	0.224
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tv8
RMSD bond length	0.002
RMSD bond angle	0.762
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.660
High resolution limit [Å]	2.597	6.410	2.600
Rmerge	0.149	0.055
Rmeas	0.153	0.060
Rpim	0.065	0.024	0.429
Number of reflections	93603	6602	6144
<I/σ(I)>	3.4
Completeness [%]	99.9	99.8	100
Redundancy	6.8	6.4	7
CC(1/2)		0.996	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	6% poly(ethylene glycol) 4000, 8% glycerol, 0.1 M MES (pH 6.7), 30 mM CaCl2, 30 mM MgCl2