8JBN

Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	123.467, 123.467, 178.909
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.460 - 1.990
R-factor	0.1707
Rwork	0.169
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.580
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]	91.780	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.171	3.232
Rmeas	0.176	3.316
Rpim	0.039	0.736
Number of reflections	104165	3785
<I/σ(I)>	15.5	2.1
Completeness [%]	99.6	99.1
Redundancy	19.9	19.5
CC(1/2)	0.998	0.710

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-1