3FHH

Crystal structure of the heme/hemoglobin outer membrane transporter ShuA from Shigella dysenteriae

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Detector technology	FLAT PANEL
Collection date	2008-05-15
Wavelength(s)	0.9788, 0.9791, 0.9793, 0.9752
Spacegroup name	P 21 21 21
Unit cell lengths	78.099, 114.217, 117.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.600
R-factor	0.23978
Rwork	0.237
R-free	0.28581
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.489
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.940	2.700
High resolution limit [Å]	2.600	2.600
Number of reflections	32798
<I/σ(I)>	16.27	4.68
Completeness [%]	99.7	99.9
Redundancy	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	13-15% PEG 1K, 0.1M MES pH 6.5, 0.1M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 290K