4KRA

Salmonella typhi OmpF complex with Ciprofloxacin

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	85.160, 139.110, 151.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.320
R-factor	0.2752
Rwork	0.272
R-free	0.33880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsg
RMSD bond length	0.012
RMSD bond angle	1.487
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]	102.358	52.368	3.500
High resolution limit [Å]	3.320	10.500	3.320
Rmerge	0.116	0.049	0.557
Rmeas		0.053	0.601
Rpim		0.021	0.222
Total number of observations		5981	27503
Number of reflections	27234
<I/σ(I)>	10.9	23.4	3.4
Completeness [%]	99.8	97.2	99.6
Redundancy	7.1	6.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1M Tri sodium citrate pH5.6, 0.25M potassium sodium tartrate, 2M Ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K