3V4V

crystal structure of a4b7 headpiece complexed with Fab ACT-1 and RO0505376

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	IMAGE PLATE
Collection date	2009-12-06
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.03337
Spacegroup name	P 1 21 1
Unit cell lengths	127.580, 123.530, 154.160
Unit cell angles	90.00, 112.63, 90.00

Refinement procedure

Resolution	50.000 - 3.100
R-factor	0.1976
Rwork	0.197
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.791
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.263
High resolution limit [Å]	3.100	3.100
Number of reflections	79083
Completeness [%]	97.8	97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.1 M Tris pH 8.5, 0.1 M NaCl, 8-10% PEG 20,000, VAPOR DIFFUSION, HANGING DROP, temperature 277K