3C8D
Crystal structure of the enterobactin esterase FES from Shigella flexneri in the presence of 2,3-Di-hydroxy-N-benzoyl-glycine
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 | 2006-10-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97900 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 111.297, 155.972, 48.480 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 48.480 - 1.800 |
| Rwork | 0.150 |
| R-free | 0.19400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b20 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.637 |
| 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] | 48.480 | 1.810 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 149451 | |
| <I/σ(I)> | 10.4 | 2.39 |
| Completeness [%] | 98.1 | 86.7 |
| Redundancy | 4.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 20% PEG 3000, 0.1 M Citrate pH 5.5, 3 mM DHBG, 1 mM FeCl3, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
