6I10

CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-08-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54056
Spacegroup name	P 21 21 21
Unit cell lengths	61.667, 91.839, 97.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 2.100
R-factor	0.2519
Rwork	0.250
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p53
RMSD bond length	0.014
RMSD bond angle	1.768
Data reduction software	d*TREK (9.7 W8RSSI)
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.530	48.530	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.101	0.047	0.471
Rmeas	0.101
Total number of observations	121862
Number of reflections	32836
<I/σ(I)>	5.9	17	1.8
Completeness [%]	99.7	99.5	98.1
Redundancy	3.68	3.63	2.75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	292	18-22% PEG 8000, 100-130 mM MgAc2, 100 mM citric acid pH 5.0