3PEA

Crystal structure of enoyl-CoA hydratase from Bacillus anthracis str. 'Ames Ancestor'

Experimental procedure

Experimental method	MOLECULAR REPLACEMENT
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.04006
Spacegroup name	P 1
Unit cell lengths	68.954, 75.123, 89.490
Unit cell angles	89.04, 90.01, 75.47

Refinement procedure

Resolution	29.016 - 1.817
R-factor	0.16369
Rwork	0.162
R-free	0.19353
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	the starting model was the structure solved by SAD in a different space group
RMSD bond length	0.017
RMSD bond angle	1.559
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.850
High resolution limit [Å]	1.817	1.817
Rmerge	0.076	0.610
Number of reflections	151590
<I/σ(I)>	13.9	2.2
Completeness [%]	97.3	95.7
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	20% PEG3350, 0.2 M NH4 hydrogen Citrate, 2% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 294K