2WD2

A chimeric microtubule disruptor with efficacy on a taxane resistant cell line

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-13
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	42.067, 71.708, 74.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.930 - 1.490
R-factor	0.206
Rwork	0.205
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ttm
RMSD bond length	0.007
RMSD bond angle	1.142
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.490	1.490
Rmerge	0.110	0.320
Number of reflections	37376
<I/σ(I)>	11.8	2.1
Completeness [%]	93.3	62.8
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 0.5 MM 2-(3-METHOXYBENZYL)-6-O-SULFAMOYL-7-METHOXY-1,2,3,4- TETRAHYDROISOQUINOLINE, PH 8.0, VAPOUR DIFFUSION, HANGING DROP, TEMPERATURE 277K