3TJ6

human vinculin head domain (Vh1, residues 1-258) in complex with the vinculin binding site of the surface cell antigen 4 (sca4-VBS-C; residues 812-835) from Rickettsia rickettsii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97867
Spacegroup name	I 21 3
Unit cell lengths	141.373, 141.373, 141.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.710 - 2.760
R-factor	0.1963
Rwork	0.193
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rkc
RMSD bond length	0.010
RMSD bond angle	1.100
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.970	99.960	2.910
High resolution limit [Å]	2.760	8.720	2.760
Rmerge	0.059		0.490
Number of reflections	12290
<I/σ(I)>	36.4		6.1
Completeness [%]	100.0	99.8	100
Redundancy	14.8		15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	2% (v/v) tacsimate (pH 5), 100 mM sodium citrate tribasic dihydrate (pH 5.6), 16% (w/v) polyethylene glycol (3,350), 20 mM Tris-HCl (pH 9), 150 mM NaCl , VAPOR DIFFUSION, HANGING DROP, temperature 298K