3V4P

crystal structure of a4b7 headpiece complexed with Fab ACT-1

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	2008-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00695
Spacegroup name	P 1 21 1
Unit cell lengths	137.780, 122.740, 158.140
Unit cell angles	90.00, 115.38, 90.00

Refinement procedure

Resolution	46.130 - 3.150
R-factor	0.2204
Rwork	0.220
R-free	0.25140
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.689
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.299
High resolution limit [Å]	3.150	3.150
Rmerge	0.089	0.915
Number of reflections	82079
<I/σ(I)>	10.3	1.9
Completeness [%]	99.3	100
Redundancy	3.78

Crystallization Conditions

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