7TMZ

Integrin alaphIIBbeta3 complex with BMS compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	258.890, 144.210, 105.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.382 - 2.200
R-factor	0.214280806176
Rwork	0.214
R-free	0.24058
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nig
RMSD bond length	0.007
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.125	2.100
Number of reflections	367043	27543
<I/σ(I)>	4
Completeness [%]	95.1
Redundancy	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	11-13% PEG 8000, 0.2 M Ammonium Sulfate, 0.1 M Tris-HCl, pH 8.9