4NEN

An internal ligand-bound, metastable state of a leukocyte integrin, aXb2

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	2011-04-13
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	127.087, 119.851, 182.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.809 - 2.901
R-factor	0.2255
Rwork	0.224
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k6s
RMSD bond length	0.005
RMSD bond angle	0.765
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.900
Number of reflections	61864
Completeness [%]	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	297	6% PEG 8000, 0.2 M Mg acetate, 0.1 M Na cacodylate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 297K