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 |