4KR4

Salmonella typhi OmpF complex with Ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	85.120, 138.480, 150.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.800
R-factor	0.28968
Rwork	0.286
R-free	0.36592
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsg
RMSD bond length	0.010
RMSD bond angle	1.476
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.057	47.303	4.010
High resolution limit [Å]	3.800	12.020	3.800
Rmerge	0.171	0.058	0.586
Number of reflections	18232
<I/σ(I)>	13.5	7	1
Completeness [%]	99.9	97.8	100
Redundancy	14.4	12.4	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1M Tri sodium citrate pH 5.6, 0.25M potassium sodium tartrate, 2M Ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K