2H1I
Crystal Structure of the Bacillus cereus Carboxylesterase
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 | 2005-07-20 |
| Detector | SBC-3 |
| Wavelength(s) | 0.97874 |
| Spacegroup name | P 61 |
| Unit cell lengths | 99.607, 99.607, 160.234 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.800 |
| R-factor | 0.17034 |
| Rwork | 0.167 |
| R-free | 0.22977 |
| Structure solution method | SAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.196 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHARP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.139 | 0.416 |
| Number of reflections | 21218 | |
| <I/σ(I)> | 17.87 | 4.19 |
| Completeness [%] | 95.4 | 72.4 |
| Redundancy | 10.2 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.2M Calcium Chloride, 0.25M Sodium Chloride,0.1M HEPES, 14% v/v PEG 400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
