4FXH

Crystal structure of the isolated E. coli RelE toxin, P212121 form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91838
Spacegroup name	P 21 21 21
Unit cell lengths	46.631, 61.443, 63.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.669 - 2.400
R-factor	0.238
Rwork	0.236
R-free	0.28220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3KHA
RMSD bond length	0.004
RMSD bond angle	0.827
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.291	44.291	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge		0.028	0.151
Total number of observations		376	2484
Number of reflections	8223
<I/σ(I)>	18.7	19.1	5.1
Completeness [%]	96.8	87.6	98
Redundancy	4.1	3.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M MES, 0.2 M ammonium sulphate, 30% PEG 5000 MME, pH 6.5, vapor diffusion, sitting drop, temperature 277K