3III
1.95 Angstrom Crystal Structure of CocE/NonD family hydrolase (SACOL2612) from Staphylococcus aureus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 74.498, 74.498, 210.681 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.140 - 1.950 |
| R-factor | 0.14669 |
| Rwork | 0.145 |
| R-free | 0.18336 |
| Structure solution method | SAD |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.605 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | HKL-3000 (SOLVE/RESOLVE) |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.140 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.112 | 0.637 |
| Number of reflections | 44452 | |
| <I/σ(I)> | 29.1 | 4.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 16.2 | 15.3 |
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 |
