6NFA

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.880, 67.641, 179.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.300 - 2.700
R-factor	0.19
Rwork	0.188
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6new
RMSD bond length	0.009
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.770	89.770	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.211	0.064	0.850
Rmeas	0.219	0.067	0.882
Rpim	0.060	0.020	0.233
Total number of observations	176945	4702	24278
Number of reflections	13081	438	1702
<I/σ(I)>	14.7	26.9	5.6
Completeness [%]	100.0	99.9	100
Redundancy	13.5	10.7	14.3
CC(1/2)	0.997	0.999	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	294	16-22% v/v ethylene glycol, 0.1 M Tris, pH 7.3, 15% w/v PEG8000