4BI1

Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-13
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	I 2 2 2
Unit cell lengths	70.910, 111.820, 113.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.780 - 2.700
R-factor	0.1896
Rwork	0.188
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zmc
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.780	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.070	0.520
Number of reflections	12760
<I/σ(I)>	10.6	2.4
Completeness [%]	100.0	100
Redundancy	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	30-45% (V/V) PEG300, SITTING DROP VAPOUR DIFFUSION, 291K, pH 7.5