6B0T

Structural Insights into the Induced-fit Inhibition of Fascin by a Small Molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-10
Detector	ADSC QUANTUM 210
Wavelength(s)	1.3
Spacegroup name	P 1 2 1
Unit cell lengths	102.577, 59.255, 293.651
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	45.440 - 2.800
R-factor	0.267
Rwork	0.265
R-free	0.30280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3llp
RMSD bond length	0.004
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.440	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.090	0.440
Number of reflections	87042	8516
<I/σ(I)>	13.59
Completeness [%]	98.6
Redundancy	4.2
CC(1/2)	0.990	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	24% PEG 4000, 50mM Tris HCL (pH 8), 3.3% glycerol, 142mM NaCl, 5mM MgCl2, 10mM CaCl2 and 0.004% NaN3