2QOM

The crystal structure of the E.coli EspP autotransporter Beta-domain.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97180, 0.97925, 0.97947
Spacegroup name	P 1 21 1
Unit cell lengths	84.951, 53.298, 102.418
Unit cell angles	90.00, 103.57, 90.00

Refinement procedure

Resolution	15.000 - 2.660
R-factor	0.25959
Rwork	0.258
R-free	0.28424
Structure solution method	MAD folllowed by Molecular Replacement
Starting model (for MR)	from MAD
RMSD bond length	0.009
RMSD bond angle	1.286
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.760
High resolution limit [Å]	2.660	2.660
Rmerge	0.105	0.553
Number of reflections	23299
<I/σ(I)>	13	1.92
Completeness [%]	96.7	79.4
Redundancy	6.4	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	294	0.34M Cymal-1, 1% octylglucoside, 33% PEG 1000, 0.2M NaCl, 0.1M Na cacodylate pH 6.4, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 294K
1	VAPOR DIFFUSION, HANGING DROP	6.4	294	0.34M Cymal-1, 1% octylglucoside, 33% PEG 1000, 0.2M NaCl, 0.1M Na cacodylate pH 6.4, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 294K
1	VAPOR DIFFUSION, HANGING DROP	6.4	294	0.34M Cymal-1, 1% octylglucoside, 33% PEG 1000, 0.2M NaCl, 0.1M Na cacodylate pH 6.4, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 294K