8JBY

Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	123.692, 123.692, 181.738
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.850 - 1.990
R-factor	0.1845
Rwork	0.183
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.573
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.280	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.070	1.216
Rmeas	0.072	1.247
Rpim	0.016	0.275
Number of reflections	56401	3864
<I/σ(I)>	26.1	2.4
Completeness [%]	99.5
Redundancy	19.9
CC(1/2)	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	100mM HEPES, 9.5%(v/v) PEG 6000, 8.8%(v/v) ethylene glycol, soaking the crystal with 6.25 mM Cpd-2