3TJ5

human vinculin head domain (Vh1, residues 1-258) in complex with the vinculin binding site of the surface cell antigen 4 (sca4-VBS-N; residues 412-434) 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
Spacegroup name	P 21 21 21
Unit cell lengths	54.404, 76.343, 114.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.390 - 1.990
R-factor	0.195
Rwork	0.194
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rkc
RMSD bond length	0.010
RMSD bond angle	0.990
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.550	2.100
High resolution limit [Å]	1.990	1.990
Rmerge	0.034	0.499
Number of reflections	33356
<I/σ(I)>	26.3
Completeness [%]	99.9	100
Redundancy	5.9	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	0.1 M MES monohydrate pH 6.5, 14% PEG 20,000, 20 mM Tris-HCl pH 8, 150 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1		6.5	298	0.1 M MES monohydrate pH 6.5, 14% PEG 20,000, 20 mM Tris-HCl pH 8, 150 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K