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 |