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 |
