3AS3
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.870, 83.570, 102.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.570 - 2.400 |
| R-factor | 0.1582 |
| Rwork | 0.154 |
| R-free | 0.22980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.748 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.575 | 2.500 | |
| High resolution limit [Å] | 2.400 | 50.000 | 2.400 |
| Rmerge | 0.114 | 0.475 | |
| Rmeas | 0.548 | ||
| Number of reflections | 23105 | 2611 | |
| <I/σ(I)> | 13.16 | 6.1 | |
| Completeness [%] | 99.7 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5.5 | 293 | 26%(w/v) PEG4000, 0.2M Ammonium Acetate, 0.1M Sodium Acetate, pH 5.5, hanging drop, temperature 293K |
