3IB3
Crystal Structure of SACOL2612 - CocE/NonD family hydrolase from Staphylococcus aureus
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 | 2008-11-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 66.221, 160.583, 216.827 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.050 |
| R-factor | 0.19351 |
| Rwork | 0.191 |
| R-free | 0.24951 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iii |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.595 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | HKL-3000 (MOLREP) |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.156 | 0.554 |
| Number of reflections | 72687 | |
| <I/σ(I)> | 16 | 2.7 |
| Completeness [%] | 99.3 | 86.8 |
| Redundancy | 7.2 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | suberic acid, sebacic acid, hexadecanedioic acid, dodecanedioic acid 12mM each, PEG3350 20%, Hepes 0.1M pH 7.5, VAPOR DIFFUSION, temperature 293K |
