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 |