5NJH

Triazolopyrimidines stabilize microtubules by binding to the vinca inhibitor site of tubulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	103.430, 158.353, 173.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.086 - 2.394
R-factor	0.2178
Rwork	0.217
R-free	0.23710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4i4t
RMSD bond length	0.009
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2420: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.090	2.479
High resolution limit [Å]	2.394	2.394
Rmerge	0.142
Number of reflections	112238
<I/σ(I)>	18.6	1.27
Completeness [%]	99.7	96.76
Redundancy	13.4	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	10% PEG 4K, 20% glycerol, 30 mM CaCl2, 30 mM MgCl2, 0.1 M MES/imidazole, pH 6.7, 1 mM AMPPCP, 10 mM DTT, 0.1 mM GDP