3LW9

Structure of a Cytoplasmic Domain of Salmonella InvA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	113
Collection date	2009-03-26
Wavelength(s)	0.979
Spacegroup name	I 4
Unit cell lengths	83.682, 83.682, 130.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.290 - 1.850
R-factor	0.211
Rwork	0.210
R-free	0.23800
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.519
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC (refmac_5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.065	0.044	0.936
Number of reflections	75386
<I/σ(I)>	13.3
Completeness [%]	99.8	98.4	100
Redundancy	7.6	7.4	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	For crystallization, InvA (356-525) was concentrated to 25mg/ml in a buffer containing 25mM Tris pH 8.0, 200mM NaCl, 2mM DTT. Crystals were grown by vapor diffusion using hanging drops formed from mixing a 1:1 volume ratio of InvA (356-525) protein with an equilibration buffer consisting of 1.6M Ammonium sulfate, 0.1M MES pH 7.0, 8% Dioxane at 230C. , VAPOR DIFFUSION, HANGING DROP, temperature 296K