3I0U

Structure of the type III effector/phosphothreonine lyase OspF from Shigella flexneri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97929
Spacegroup name	P 41 21 2
Unit cell lengths	62.125, 62.125, 239.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.940 - 2.700
R-factor	0.25158
Rwork	0.250
R-free	0.28726
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.713
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.057	0.426
Number of reflections	13771
<I/σ(I)>	48.01	7.14
Completeness [%]	99.8	100
Redundancy	13.1	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	10% isopropanol, 20% PEG4K, 1% PEG6K, 0.5% 2-methyl-2,4-pentanediol, 0.1 M HEPES pH 7.5. Cryoprotected in Paratone-N oil, VAPOR DIFFUSION, HANGING DROP, temperature 294K
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	10% isopropanol, 20% PEG4K, 1% PEG6K, 0.5% 2-methyl-2,4-pentanediol, 0.1 M HEPES pH 7.5. Cryoprotected in Paratone-N oil, VAPOR DIFFUSION, HANGING DROP, temperature 294K
2