3ARP
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with DEQUALINIUM
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 | 2009-04-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97941 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.240, 50.970, 93.310 |
| Unit cell angles | 90.00, 99.53, 90.00 |
Refinement procedure
| Resolution | 19.976 - 1.550 |
| R-factor | 0.1483 |
| Rwork | 0.146 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.391 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.976 | 1.590 | |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.043 | 0.019 | 0.322 |
| Rmeas | 0.022 | 0.394 | |
| Number of reflections | 85182 | 1003 | 5694 |
| <I/σ(I)> | 18.46 | 47.5 | 3 |
| Completeness [%] | 96.7 | 94.6 | 87 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5.6 | 293 | 16%(W/V) PEG 4000, 21%v/v propanol, 0.1M Na-Acetate, pH 5.6, hanging drop, temperature 293K |
