3C8H
Crystal structure of the enterobactin esterase FES from Shigella flexneri in the presence of 2,3-Di-hydroxy-N-benzoyl-serine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 111.508, 48.777, 156.399 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.230 - 2.480 |
R-factor | 0.183 |
Rwork | 0.183 |
R-free | 0.22500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b20 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.683 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.230 | 2.590 |
High resolution limit [Å] | 2.480 | 2.480 |
Number of reflections | 57160 | |
<I/σ(I)> | 8.6 | 2.12 |
Completeness [%] | 95.2 | 76 |
Redundancy | 3.4 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 20 % PEG 3000, 0.1 M Tri-sodium citrate pH 5.6, 3 mM DHBS, 1 mM FeCl3, VAPOR DIFFUSION, SITTING DROP, temperature 291K |