3T3M

A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0331
Spacegroup name	P 21 21 2
Unit cell lengths	261.150, 145.330, 104.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.693 - 2.600
R-factor	0.1796
Rwork	0.179
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.696
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.700	2.740
High resolution limit [Å]	2.600	2.600
Number of reflections	118868
Completeness [%]	100.0	92.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	277	11% PEG 8000, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K