6NF1

Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	67.134, 57.742, 89.419
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	48.130 - 2.600
R-factor	0.195
Rwork	0.193
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6new
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	Aimless (0.3.3)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.130	2.900
High resolution limit [Å]	2.600	2.600
Rmerge	0.090	0.705
Rmeas	0.097	0.758
Rpim	0.036	0.276
Number of reflections	20808	5866
<I/σ(I)>	14.9
Completeness [%]	99.8	99.9
Redundancy	7.4	7.5
CC(1/2)	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	294	16-22% (v/v) Ethylene Glycol, 0.1M TRIS pH 7.3, and 15% (w/v) Polyethylene Glycol 8000.