7F8G

Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95380
Spacegroup name	P 31
Unit cell lengths	89.920, 89.920, 96.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.960 - 3.491
R-factor	0.2191
Rwork	0.213
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zma
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.870	3.820
High resolution limit [Å]	3.490	3.490
Number of reflections	10772	2611
<I/σ(I)>	10.7
Completeness [%]	96.7	98
Redundancy	2
CC(1/2)	0.991	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.02M MgCl2, 0.1M HEPES 7.5, 22% poly acrylic acid sodium salt 5100