2OMW

Crystal structure of InlA S192N Y369S/mEC1 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	55.510, 112.281, 55.941
Unit cell angles	90.00, 101.53, 90.00

Refinement procedure

Resolution	110.430 - 1.850
R-factor	0.16696
Rwork	0.165
R-free	0.20744
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o6s
RMSD bond length	0.016
RMSD bond angle	1.707
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR (2.5)
Refinement software	REFMAC

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	0.070	0.035	0.327
Number of reflections	53338
<I/σ(I)>	10.8
Completeness [%]	94.4	99.7	85.1
Redundancy	2.5	2.8	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	PEG 6000, LiCl, Na-Citrate, pH 5.2, vapor diffusion, hanging drop, temperature 298K